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]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

332.3

Topological Polar Surface Area (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.
2	Pharmacokinetics and pharmacodynamics of TF-505, a novel nonsteroidal 5alpha-reductase inhibitor, in normal subjects treated with single or multiple doses. Br J Clin Pharmacol. 2002 Sep;54(3):283-94.
3	Synthesis of 8-chloro-benzo[c]quinolizin-3-ones as potent and selective inhibitors of human steroid 5alpha-reductase 1. Bioorg Med Chem Lett. 2000 Feb 21;10(4):353-6.
4	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800013228)
5	19-nor-10-azasteroids: a novel class of inhibitors for human steroid 5alpha-reductases 1 and 2. J Med Chem. 1997 Mar 28;40(7):1112-29.
6	Hydroxyperfluoroazobenzenes: novel inhibitors of enzymes of androgen biosynthesis. J Med Chem. 1990 Sep;33(9):2452-5.
7	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)