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Showing NP-Card for Tyrosinamide (NP0339251)

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Record Information
Version2.0
Created at2024-09-11 20:41:59 UTC
Updated at2024-09-11 20:41:59 UTC
NP-MRD IDNP0339251
Secondary Accession NumbersNone
Natural Product Identification
Common NameTyrosinamide
Description Tyrosinamide was first documented in 2021 (PMID: 34286967). Based on a literature review a significant number of articles have been published on Tyrosinamide (PMID: 38861237) (PMID: 38413474) (PMID: 38190973) (PMID: 38161236) (PMID: 37672983) (PMID: 37273030).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339251 (Tyrosinamide)


  Mrv2104 05262323142D          

 13 13  0  0  0  0            999 V2000
   11.0658  -10.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4782   -9.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0658   -9.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2408   -9.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283   -9.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2408  -10.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283  -11.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0033  -11.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5909  -10.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0033   -9.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659  -10.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5909  -12.0233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4782   -8.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for NP0339251 (Tyrosinamide)

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3D SDF for NP0339251 (Tyrosinamide)

  Mrv2104 05262323142D          

 13 13  0  0  0  0            999 V2000
   11.0658  -10.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4782   -9.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0658   -9.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2408   -9.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283   -9.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2408  -10.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283  -11.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0033  -11.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5909  -10.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0033   -9.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659  -10.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5909  -12.0233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4782   -8.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339251

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CC1=CC=C(O)C=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)

> <INCHI_KEY>
PQFMNVGMJJMLAE-UHFFFAOYNA-N

> <FORMULA>
C9H12N2O2

> <MOLECULAR_WEIGHT>
180.207

> <EXACT_MASS>
180.089877634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.562462407833028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-3-(4-hydroxyphenyl)propanamide

> <JCHEM_LOGP>
-0.19434658108382027

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.42337641463116

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.518871395725094

> <JCHEM_PKA_STRONGEST_BASIC>
8.027456876173645

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
48.9194

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(4-hydroxyphenyl)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339251 (Tyrosinamide)
Download
PDB for NP0339251 (Tyrosinamide)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      20.656 -19.777   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.426 -18.443   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.656 -17.109   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.116 -17.109   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.346 -18.443   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.116 -19.777   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.346 -21.111   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.806 -21.111   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.036 -19.777   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.806 -18.443   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      14.496 -19.777   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      16.036 -22.443   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      21.426 -15.775   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8                                                            
CONECT   13    3                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

Download
3D PDB for NP0339251 (Tyrosinamide)
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SMILES for NP0339251 (Tyrosinamide)
NC(CC1=CC=C(O)C=C1)C(N)=O
Download
INCHI for NP0339251 (Tyrosinamide)
InChI=1/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H12N2O2
Average Mass180.2070 Da
Monoisotopic Mass180.08988 Da
IUPAC Name2-amino-3-(4-hydroxyphenyl)propanamide
Traditional Name2-amino-3-(4-hydroxyphenyl)propanamide
CAS Registry NumberNot Available
SMILES
NC(CC1=CC=C(O)C=C1)C(N)=O
InChI Identifier
InChI=1/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)
InChI KeyPQFMNVGMJJMLAE-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-0.19ChemAxon
pKa (Strongest Acidic)9.52ChemAxon
pKa (Strongest Basic)8.03ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.92 m³·mol⁻¹ChemAxon
Polarizability18.56 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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. Wada M, Endo T, Hisamoto H, Sueyoshi K: Selection of structure-induced aptamer targeting small molecule based on capillary sieving electrophoresis. Anal Sci. 2024 Aug;40(8):1499-1508. doi: 10.1007/s44211-024-00588-6. Epub 2024  Jun 11. [PubMed:38861237  ] 
  2. Wada M, Endo T, Hisamoto H, Sueyoshi K: Assessment of the structural change of DNA by binding with a small molecule based on capillary sieving electrophoresis. Anal Sci. 2024 Apr;40(4):773-780. doi: 10.1007/s44211-024-00524-8. Epub 2024 Feb  28. [PubMed:38413474  ] 
  3. Tollefson AE, Riemann SB, Ying B, Spencer JF, Overhulse JM, Kashemirov BA, Wold WSM, McKenna CE, Toth K: Oral USC-093, a novel homoserinamide analogue of the tyrosinamide (S)-HPMPA prodrug USC-087 has decreased nephrotoxicity while maintaining antiviral efficacy against human adenovirus infection of Syrian hamsters. Antiviral Res. 2024 Feb;222:105799. doi: 10.1016/j.antiviral.2024.105799. Epub  2024 Jan 6. [PubMed:38190973  ] 
  4. Gouyon J, Clavie M, Raquel GC, Ngo G, Dumy P, Etienne P, Martineau P, Pugniere M, Ahmad M, Subra G, Perrin C, Ladner Y: A bioinspired approach for the modulation of electroosmotic flow and protein-surface interactions in capillary electrophoresis using silylated amino-amides blocks and covalent grafting. Electrophoresis. 2024 Mar;45(5-6):557-572. doi: 10.1002/elps.202300168. Epub 2023  Dec 31. [PubMed:38161236  ] 
  5. Billet B, Chovelon B, McConnell EM, Andre D, Puillet-Anselme L, Fiore E, Faure P, Ravelet C, DeRosa MC, Peyrin E: Iodinated organic molecule as tag for inductively coupled Plasma-mass spectrometry aptamer assays. Talanta. 2024 Jan 15;267:125107. doi: 10.1016/j.talanta.2023.125107. Epub 2023  Aug 24. [PubMed:37672983  ] 
  6. Saraiva MA, Florencio MH: Burst Phase Analysis of the Aggregation Prone alpha-synuclein Amyloid Protein. J Fluoresc. 2024 Jan;34(1):381-395. doi: 10.1007/s10895-023-03285-1. Epub 2023  Jun 5. [PubMed:37273030  ] 
  7. Ouyang Y, O'Hagan MP, Willner B, Willner I: Aptamer-Modified Homogeneous Catalysts, Heterogenous Nanoparticle Catalysts, and Photocatalysts: Functional "Nucleoapzymes", "Aptananozymes", and "Photoaptazymes". Adv Mater. 2024 Mar;36(10):e2210885. doi: 10.1002/adma.202210885. Epub 2023 Apr  21. [PubMed:37083210  ] 
  8. Saraiva MA, Florencio MH: Initial Effect of Temperature Rise on alpha-Synuclein Aggregation - Entropic Forces Drive the Exposure of Protein Hydrophobic Groups Probed by Fluorescence Spectroscopy. J Fluoresc. 2023 Sep;33(5):1727-1738. doi: 10.1007/s10895-023-03192-5. Epub 2023  Feb 24. [PubMed:36826732  ] 
  9. Chovelon B, Peyrin E, Ragot M, Salem N, Nguyen TG, Auvray B, Henry M, Petrillo MA, Fiore E, Bessy Q, Faure P, Ravelet C: Nile blue as reporter dye in salt aggregation based-colorimetric aptasensors for peptide, small molecule and metal ion detection. Anal Chim Acta. 2023 Feb 22;1243:340840. doi: 10.1016/j.aca.2023.340840. Epub  2023 Jan 13. [PubMed:36697182  ] 
  10. Saraiva MA, Helena Florencio M: Identification of a biological excimer involving protein-protein interactions: A case study of the alpha-synuclein aggregation. Spectrochim Acta A Mol Biomol Spectrosc. 2022 Dec 15;283:121761. doi:  10.1016/j.saa.2022.121761. Epub 2022 Aug 13. [PubMed:35985235  ] 
  11. Zheng H, GhavamiNejad A, GhavamiNejad P, Samarikhalaj M, Giacca A, Poudineh M: Hydrogel Microneedle-Assisted Assay Integrating Aptamer Probes and Fluorescence Detection for Reagentless Biomarker Quantification. ACS Sens. 2022 Aug 26;7(8):2387-2399. doi: 10.1021/acssensors.2c01033. Epub 2022  Jul 22. [PubMed:35866892  ] 
  12. Billet B, Chovelon B, Fiore E, Faure P, Ravelet C, Peyrin E: Detection of small molecules by fluorescence intensity using single dye labeled aptamers and quencher transition metal ions. Biosens Bioelectron. 2022 Jun 1;205:114091. doi: 10.1016/j.bios.2022.114091. Epub  2022 Feb 17. [PubMed:35217256  ] 
  13. Ouyang Y, Biniuri Y, Fadeev M, Zhang P, Carmieli R, Vazquez-Gonzalez M, Willner I: Aptamer-Modified Cu(2+)-Functionalized C-Dots: Versatile Means to Improve Nanozyme Activities-"Aptananozymes". J Am Chem Soc. 2021 Aug 4;143(30):11510-11519. doi: 10.1021/jacs.1c03939. Epub  2021 Jul 21. [PubMed:34286967  ]