Details of the Drug

General Information of Drug (ID: DMY4VX2)

Drug Name
3-(3-(benzamido)-5-nitrobenzamido)propanoic acid
Synonyms CHEMBL218226
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 412.4
Logarithm of the Partition Coefficient (xlogp) -1.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H20N4O6
IUPAC Name
3-[[3-nitro-5-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)benzoyl]amino]propanoic acid
Canonical SMILES
C1CNCC2=C1C=CC(=C2)NC(=O)C3=CC(=CC(=C3)C(=O)NCCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C20H20N4O6/c25-18(26)4-6-22-19(27)13-7-14(10-17(9-13)24(29)30)20(28)23-16-2-1-12-3-5-21-11-15(12)8-16/h1-2,7-10,21H,3-6,11H2,(H,22,27)(H,23,28)(H,25,26)
InChIKey
VGPKJRDGGNBIGH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44418282
TTD ID
D0G7QJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Integrin alpha-2 (ITGA2) TTSJ542 ITA2_HUMAN Inhibitor [1]
ITGB3 messenger RNA (ITGB3 mRNA) TTJA1ZO ITB3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
ITGB3 messenger RNA (ITGB3 mRNA) DTT ITGB3 6.94E-01 -0.02 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Derivatives of 7-amino-1,2,3,4-tetrahydroisoquinoline and isophthalic acids as novel fibrinogen receptor antagonists. Bioorg Med Chem Lett. 2006 Oct 15;16(20):5294-7.