Details of the Drug

General Information of Drug (ID: DMVSTG7)

Drug Name
2-[(2,2-diphenylacetyl)amino]benzoic acid
Synonyms
2-[(2,2-diphenylacetyl)amino]benzoic Acid; CHEMBL196755; 2-[(diphenylacetyl)amino]benzoic acid; Oprea1_593830; Oprea1_339985; MLS001143352; AC1N2C22; MolPort-001-015-645; HMS2781B19; ZINC3466236; BDBM50174204; STK004896; AKOS003244646; MCULE-3235692188; 2-(2,2-diphenylacetylamino)benzoic acid; SMR000473187
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): 1 Molecular Weight (mw) 331.4
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H17NO3
IUPAC Name
2-[(2,2-diphenylacetyl)amino]benzoic acid
Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C21H17NO3/c23-20(22-18-14-8-7-13-17(18)21(24)25)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H,22,23)(H,24,25)
InChIKey
NDZQPXFPOCTXEF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4044373
TTD ID
D03POE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dihydrodiol dehydrogenase type I (AKR1C3) TT5ZWB6 AK1C3_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
Dihydrodiol dehydrogenase type I (AKR1C3) DTT AKR1C3 4.06E-01 1.39 0.74
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Nonsteroidal anti-inflammatory drugs and their analogues as inhibitors of aldo-keto reductase AKR1C3: new lead compounds for the development of ant... Bioorg Med Chem Lett. 2005 Dec 1;15(23):5170-5.