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Showing NP-Card for QYNAD (NP0334765)

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Record Information
Version2.0
Created at2024-09-10 19:51:56 UTC
Updated at2024-09-10 19:51:56 UTC
NP-MRD IDNP0334765
Secondary Accession NumbersNone
Natural Product Identification
Common NameQYNAD
DescriptionQYNAD belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. QYNAD was first documented in 2005 (PMID: 16225177). Based on a literature review very few articles have been published on QYNAD (PMID: 16476960).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334765 (QYNAD)

Untitled Document-1
  Mrv2104 05252322242D          

 43 43  0  0  0  0            999 V2000
   -4.2892   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -1.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -1.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -2.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7120   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -3.0936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0025   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -3.0936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -4.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -3.5062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7170    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    2.6811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0025    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    2.6811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    3.0936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5747    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    3.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892    3.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    3.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    4.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    4.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 18 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 20 17  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 14 22  1  6  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 23 29  1  6  0  0  0
 29 28  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 36 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 39  1  0  0  0  0
 36 37  2  0  0  0  0
 31 28  1  1  0  0  0
 39 38  1  0  0  0  0
 39 40  2  0  0  0  0
 34 41  1  6  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
Download

3D MOL for NP0334765 (QYNAD)

Download
3D SDF for NP0334765 (QYNAD)
Untitled Document-1
  Mrv2104 05252322242D          

 43 43  0  0  0  0            999 V2000
   -4.2892   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -1.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -1.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -2.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7120   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -3.0936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0025   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -3.0936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -4.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -3.5062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7170    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    2.6811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0025    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    2.6811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    3.0936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5747    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    3.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892    3.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    3.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    4.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    4.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 18 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 20 17  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 14 22  1  6  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 23 29  1  6  0  0  0
 29 28  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 36 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 39  1  0  0  0  0
 36 37  2  0  0  0  0
 31 28  1  1  0  0  0
 39 38  1  0  0  0  0
 39 40  2  0  0  0  0
 34 41  1  6  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C25H35N7O11/c1-11(21(38)32-17(25(42)43)10-20(36)37)29-23(40)16(9-19(28)35)31-24(41)15(8-12-2-4-13(33)5-3-12)30-22(39)14(26)6-7-18(27)34/h2-5,11,14-17,33H,6-10,26H2,1H3,(H2,27,34)(H2,28,35)(H,29,40)(H,30,39)(H,31,41)(H,32,38)(H,36,37)(H,42,43)/t11-,14-,15-,16-,17-/s2

> <INCHI_KEY>
WKBAPRRMZYHPNB-GVXOMIMQNA-N

> <FORMULA>
C25H35N7O11

> <MOLECULAR_WEIGHT>
609.593

> <EXACT_MASS>
609.239454975

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.4252492104989

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]propanamido]butanedioic acid

> <JCHEM_LOGP>
-6.981508773030902

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.912430271120757

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2180533881820503

> <JCHEM_PKA_STRONGEST_BASIC>
7.913738765379223

> <JCHEM_POLAR_SURFACE_AREA>
323.43

> <JCHEM_REFRACTIVITY>
142.79240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
qynad

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334765 (QYNAD)
Download
PDB for NP0334765 (QYNAD)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-1                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -8.007  -1.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.007  -3.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -4.243   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.330  -3.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.330  -1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -1.152   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.340  -4.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.996  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.663  -1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.329  -1.155   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -2.663  -3.465   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       0.005  -1.925   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -1.329   0.385   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.329  -5.775   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.005  -6.545   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.338  -5.775   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.006  -5.775   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.329  -4.235   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.005  -3.465   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.672  -6.545   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.672  -8.085   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -2.663  -6.545   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.005   1.155   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.338   0.385   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       4.006   0.385   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.672   1.155   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.672   2.695   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       1.338   3.465   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       0.005   2.695   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.329   3.465   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.338   5.005   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.005   5.775   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       4.006   5.005   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       5.339   5.775   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.673   5.005   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.672   5.775   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.672   7.315   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.340   5.005   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.007   5.775   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.007   7.315   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.339   7.315   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.006   8.085   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.673   8.085   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1                                                       
CONECT    7    2                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   12   13                                                  
CONECT   11    9   18                                                       
CONECT   12   10                                                            
CONECT   13   10   23                                                       
CONECT   14   18   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   20                                                       
CONECT   17   20                                                            
CONECT   18   11   14   19                                                  
CONECT   19   18                                                            
CONECT   20   16   17   21                                                  
CONECT   21   20                                                            
CONECT   22   14                                                            
CONECT   23   13   24   29                                                  
CONECT   24   23   26                                                       
CONECT   25   26                                                            
CONECT   26   24   25   27                                                  
CONECT   27   26                                                            
CONECT   28   29   31                                                       
CONECT   29   23   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32   36   28                                                  
CONECT   32   31                                                            
CONECT   33   36   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   39                                                       
CONECT   36   31   33   37                                                  
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   35   38   40                                                  
CONECT   40   39                                                            
CONECT   41   34   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

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3D PDB for NP0334765 (QYNAD)
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SMILES for NP0334765 (QYNAD)
C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
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INCHI for NP0334765 (QYNAD)
InChI=1/C25H35N7O11/c1-11(21(38)32-17(25(42)43)10-20(36)37)29-23(40)16(9-19(28)35)31-24(41)15(8-12-2-4-13(33)5-3-12)30-22(39)14(26)6-7-18(27)34/h2-5,11,14-17,33H,6-10,26H2,1H3,(H2,27,34)(H2,28,35)(H,29,40)(H,30,39)(H,31,41)(H,32,38)(H,36,37)(H,42,43)/t11-,14-,15-,16-,17-/s2
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View in JSmol
SynonymsNot Available
Chemical FormulaC25H35N7O11
Average Mass609.5930 Da
Monoisotopic Mass609.23945 Da
IUPAC Name(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]propanamido]butanedioic acid
Traditional Nameqynad
CAS Registry NumberNot Available
SMILES
C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
InChI Identifier
InChI=1/C25H35N7O11/c1-11(21(38)32-17(25(42)43)10-20(36)37)29-23(40)16(9-19(28)35)31-24(41)15(8-12-2-4-13(33)5-3-12)30-22(39)14(26)6-7-18(27)34/h2-5,11,14-17,33H,6-10,26H2,1H3,(H2,27,34)(H2,28,35)(H,29,40)(H,30,39)(H,31,41)(H,32,38)(H,36,37)(H,42,43)/t11-,14-,15-,16-,17-/s2
InChI KeyWKBAPRRMZYHPNB-GVXOMIMQNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentOligopeptides  
Alternative Parents
Substituents
  • Alpha-oligopeptide
    • 

  • Tyrosine or derivatives
    • 

  • Phenylalanine or derivatives
    • 

  • Glutamine or derivatives
    • 

  • Aspartic acid or derivatives
    • 

  • Asparagine or derivatives
    • 

  • N-acyl-alpha-amino acid
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • N-acyl-l-alpha-amino acid
    • 

  • Alpha-amino acid amide
    • 

  • Alanine or derivatives
    • 

  • N-substituted-alpha-amino acid
    • 

  • Alpha-amino acid or derivatives
    • 

  • Amphetamine or derivatives
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • N-acyl-amine
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Fatty amide
    • 

  • Secondary carboxylic acid amide
    • 

  • Primary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Amino acid
    • 

  • Amino acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Primary amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Amine
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Primary aliphatic amine
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-7ChemAxon
pKa (Strongest Acidic)3.22ChemAxon
pKa (Strongest Basic)7.91ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area323.43 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity142.79 m³·mol⁻¹ChemAxon
Polarizability57.43 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Daroff RB, Griggs RC: Partial retraction of correspondence about "the pentapeptide QYNAD does not block voltage-gated sodium channels". Neurology. 2006 Feb 14;66(3):456. doi: 10.1212/01.wnl.0000199280.83686.54. [PubMed:16476960  ] 
  2. Otto F, Kieseier BC, Gortz P, Hartung HP, Siebler M: The pentapeptide QYNAD does not inhibit neuronal network activity. Can J Neurol Sci. 2005 Aug;32(3):344-8. doi: 10.1017/s0317167100004248. [PubMed:16225177  ]