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
Logarithm of the Partition Coefficient (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
ChEBI ID
CHEMBL201762
TTD ID
D05XPT
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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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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.