Details of the Drug

General Information of Drug (ID: DMOHB6U)

Drug Name

4-(4-phenoxybenzoyl)benzoic acid

Synonyms

4-(4-phenoxybenzoyl)benzoic Acid; CHEMBL36392; SCHEMBL7822422; BDBM50180894; 4-(4-Phenoxy-benzoyl)-benzoic acid

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): 1

Molecular Weight (mw)

318.3

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H14O4
IUPAC Name: 4-(4-phenoxybenzoyl)benzoic acid
Canonical SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)C(=O)O
InChI: InChI=1S/C20H14O4/c21-19(14-6-8-16(9-7-14)20(22)23)15-10-12-18(13-11-15)24-17-4-2-1-3-5-17/h1-13H,(H,22,23)
InChIKey: SQQFOBWKPOREAO-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Steroid 5-alpha-reductase 1 (SRD5A1)	TTTU72V	S5A1_HUMAN	Inhibitor	[1]
Steroid 5-alpha-reductase 2 (SRD5A2)	TTT02K8	S5A2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Novel 5alpha-reductase inhibitors: synthesis, structure-activity studies, and pharmacokinetic profile of phenoxybenzoylphenyl acetic acids. J Med Chem. 2006 Jan 26;49(2):748-59.