Details of the Drug

General Information of Drug (ID: DMU9VQJ)

Drug Name
VL-1499
Synonyms CHEMBL377157; VL-1499; BDBM50185260; (+/-)-2-(2-cinnamamidobenzamido)-3-phenylpropanoic acid; 3-phenyl-2(R,S)-[2-(cinnamoylamino)benzoylamino]propionic acid
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) 414.5
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C25H22N2O4
IUPAC Name
3-phenyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]propanoic acid
Canonical SMILES
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=CC=CC=C2NC(=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C25H22N2O4/c28-23(16-15-18-9-3-1-4-10-18)26-21-14-8-7-13-20(21)24(29)27-22(25(30)31)17-19-11-5-2-6-12-19/h1-16,22H,17H2,(H,26,28)(H,27,29)(H,30,31)/b16-15+
InChIKey
GKKJCDQBYJQSQR-FOCLMDBBSA-N
Cross-matching ID
PubChem CID
11200806
TTD ID
D06CIH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cholecystokinin receptor type A (CCKAR) TTCG0AL CCKAR_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
Cholecystokinin receptor type A (CCKAR) DTT CCKAR 9.99E-01 -0.03 -0.2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 2D-QSAR and 3D-QSAR/CoMFA analyses of the N-terminal substituted anthranilic acid based CCK(1) receptor antagonists: 'Hic Rhodus, hic saltus'. Bioorg Med Chem. 2009 Jul 15;17(14):5198-206.