Details of the Drug

General Information of Drug (ID: DMX5CY3)

Drug Name
(3-methyl-4-(4-phenoxybenzoyl)phenyl)acetic acid
Synonyms CHEMBL201762; (3-methyl-4-(4-phenoxybenzoyl)phenyl)acetic 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) 346.4
Topological Polar Surface Area (xlogp) 4.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H18O4
IUPAC Name
2-[3-methyl-4-(4-phenoxybenzoyl)phenyl]acetic acid
Canonical SMILES
CC1=C(C=CC(=C1)CC(=O)O)C(=O)C2=CC=C(C=C2)OC3=CC=CC=C3
InChI
InChI=1S/C22H18O4/c1-15-13-16(14-21(23)24)7-12-20(15)22(25)17-8-10-19(11-9-17)26-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,23,24)
InChIKey
XPAYPQXQKZWIEL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11717189
TTD ID
D05XPT

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]
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)