Details of the Drug

General Information of Drug (ID: DMQ9IN4)

Drug Name

4-[4-benzyloxy)benzoyl]benzoic acid

Synonyms

CHEMBL202871; 4-[4-benzyloxy)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): 0

Molecular Weight (mw)

332.3

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C21H16O4
IUPAC Name: 4-(4-phenylmethoxybenzoyl)benzoic acid
Canonical SMILES: C1=CC=C(C=C1)COC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)C(=O)O
InChI: InChI=1S/C21H16O4/c22-20(16-6-8-18(9-7-16)21(23)24)17-10-12-19(13-11-17)25-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,23,24)
InChIKey: ZSVDQQIAIVOVRI-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.