NP-MRD: Showing NP-Card for n-(3-{2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(methylamino)propanimidic acid (NP0210419)

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Record Information

Version

2.0

Created at

2022-09-05 08:13:03 UTC

Updated at

2022-09-05 08:13:03 UTC

NP-MRD ID

NP0210419

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(3-{2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(methylamino)propanimidic acid

Description

CHEMBL1186459 belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. n-(3-{2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(methylamino)propanimidic acid is found in Anomoianthella popeae. Based on a literature review very few articles have been published on CHEMBL1186459.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052210132D          

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309052210132D          

 34 35  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0210419

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(CC1=CC(Br)=C(OC)C(Br)=C1)C(O)=NCCCOC1=C(Br)C=C(CCN(C)C)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C24H31Br4N3O3/c1-29-21(14-16-12-17(25)22(33-4)18(26)13-16)24(32)30-7-5-9-34-23-19(27)10-15(11-20(23)28)6-8-31(2)3/h10-13,21,29H,5-9,14H2,1-4H3,(H,30,32)

> <INCHI_KEY>
JQPKMCKGRRFSFB-UHFFFAOYSA-N

> <FORMULA>
C24H31Br4N3O3

> <MOLECULAR_WEIGHT>
729.146

> <EXACT_MASS>
724.909894

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
62.37692807003634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-{2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(methylamino)propanimidic acid

> <JCHEM_LOGP>
3.713511998020504

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5196362486892143

> <JCHEM_PKA_STRONGEST_BASIC>
9.247630995608663

> <JCHEM_POLAR_SURFACE_AREA>
66.32

> <JCHEM_REFRACTIVITY>
152.80119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(methylamino)propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8 Br   UNK     0       0.000  -7.700   0.000  0.00  0.00          Br+0
HETATM    9  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13 Br   UNK     0      -5.335  -7.700   0.000  0.00  0.00          Br+0
HETATM   14  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24 Br   UNK     0       8.002  -3.080   0.000  0.00  0.00          Br+0
HETATM   25  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      13.337  -7.700   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   34 Br   UNK     0       5.335  -7.700   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    5                                                       
CONECT   15    3   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26   33                                                       
CONECT   33   32   22   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₁Br₄N₃O₃

Average Mass

729.1460 Da

Monoisotopic Mass

724.90989 Da

IUPAC Name

N-(3-{2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(methylamino)propanimidic acid

Traditional Name

N-(3-{2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(methylamino)propanimidic acid

CAS Registry Number

Not Available

SMILES

CNC(CC1=CC(Br)=C(OC)C(Br)=C1)C(O)=NCCCOC1=C(Br)C=C(CCN(C)C)C=C1Br

InChI Identifier

InChI=1S/C24H31Br4N3O3/c1-29-21(14-16-12-17(25)22(33-4)18(26)13-16)24(32)30-7-5-9-34-23-19(27)10-15(11-20(23)28)6-8-31(2)3/h10-13,21,29H,5-9,14H2,1-4H3,(H,30,32)

InChI Key

JQPKMCKGRRFSFB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anomoianthella popeae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Phenethylamine
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Bromobenzene
Halobenzene
Aralkylamine
Fatty acyl
Benzenoid
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Fatty amide
Tertiary amine
Secondary carboxylic acid amide
Tertiary aliphatic amine
Carboxamide group
Secondary amine
Secondary aliphatic amine
Ether
Organohalogen compound
Carbonyl group
Organic nitrogen compound
Organobromide
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.71	ChemAxon
pKa (Strongest Acidic)	0.52	ChemAxon
pKa (Strongest Basic)	9.25	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.32 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	152.8 m³·mol⁻¹	ChemAxon
Polarizability	62.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

159108

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

182949

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(3-{2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(methylamino)propanimidic acid (NP0210419)

MOL for NP0210419 (n-(3-{2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(methylamino)propanimidic acid)

3D MOL for NP0210419 (n-(3-{2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(methylamino)propanimidic acid)

3D SDF for NP0210419 (n-(3-{2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(methylamino)propanimidic acid)

3D-SDF for NP0210419 (n-(3-{2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(methylamino)propanimidic acid)

PDB for NP0210419 (n-(3-{2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(methylamino)propanimidic acid)

3D PDB for NP0210419 (n-(3-{2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(methylamino)propanimidic acid)

SMILES for NP0210419 (n-(3-{2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(methylamino)propanimidic acid)

INCHI for NP0210419 (n-(3-{2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(methylamino)propanimidic acid)

Structure for NP0210419 (n-(3-{2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(methylamino)propanimidic acid)

3D Structure for NP0210419 (n-(3-{2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(methylamino)propanimidic acid)