Details of the Drug

General Information of Drug (ID: DMP6IHR)

Drug Name
Diphenylacetic Acid
Synonyms
DIPHENYLACETIC ACID; 2,2-diphenylacetic acid; 117-34-0; Diphenylethanoic acid; Acetic acid, diphenyl-; Benzeneacetic acid, .alpha.-phenyl-; 1,1-Diphenylacetic acid; UNII-658NCZ0NKO; Diphenyl-acetic acid; alpha-Toluic acid, alpha-phenyl-; Benzeneacetic acid, alpha-phenyl-; EINECS 204-185-0; NSC 120417; BRN 1910978; 658NCZ0NKO; AI3-23777; CHEBI:41967; PYHXGXCGESYPCW-UHFFFAOYSA-N; .alpha.,.alpha.-Diphenylacetic acid; MFCD00004251; .alpha.-Toluic acid, .alpha.-phenyl-; A-Toluic Acid, A-Phenyl-; Diphenylacetic acid, 99+%
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) 212.24
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C14H12O2
IUPAC Name
2,2-diphenylacetic acid
Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)
InChIKey
PYHXGXCGESYPCW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
8333
ChEBI ID
CHEMBL41967
CAS Number
117-34-0
UNII
658NCZ0NKO
DrugBank ID
DB03588
TTD ID
D0X0IT
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin B (CTSB) TTF2LRI CATB_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
UDP-glucuronosyltransferase 1A10 OTOTZVEY UD110_HUMAN Biotransformations [2]
UDP-glucuronosyltransferase 1A3 OTUEOER3 UD13_HUMAN Biotransformations [2]
UDP-glucuronosyltransferase 1A7 OTY4JJ32 UD17_HUMAN Biotransformations [2]
UDP-glucuronosyltransferase 1A8 OTTMABBG UD18_HUMAN Biotransformations [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2 Gastrointestinally distributed UDP-glucuronosyltransferase 1A10, which metabolizes estrogens and nonsteroidal anti-inflammatory drugs, depends upon phosphorylation. J Biol Chem. 2004 Jul 2;279(27):28320-9. doi: 10.1074/jbc.M401396200. Epub 2004 Apr 26.