Details of the Drug

General Information of Drug (ID: DMOWGT3)

Drug Name
(E)-3-(4-(4-phenoxybenzoyl)phenyl)acrylic acid
Synonyms CHEMBL201736; (E)-3-(4-(4-phenoxybenzoyl)phenyl)acrylic 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) 344.4
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H16O4
IUPAC Name
(E)-3-[4-(4-phenoxybenzoyl)phenyl]prop-2-enoic acid
Canonical SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)/C=C/C(=O)O
InChI
InChI=1S/C22H16O4/c23-21(24)15-8-16-6-9-17(10-7-16)22(25)18-11-13-20(14-12-18)26-19-4-2-1-3-5-19/h1-15H,(H,23,24)/b15-8+
InChIKey
UXUCKEBTHPCTFJ-OVCLIPMQSA-N
Cross-matching ID
PubChem CID
11501077
ChEBI ID
CHEMBL201736
TTD ID
D0Q4GH
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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.