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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:41967
CAS Number: 117-34-0
DrugBank ID: DB03588
TTD ID: D0X0IT

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]

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.