Details of the Drug

General Information of Drug (ID: DMOHB6U)

Drug Name
4-(4-phenoxybenzoyl)benzoic acid
Synonyms 4-(4-phenoxybenzoyl)benzoic Acid; CHEMBL36392; SCHEMBL7822422; BDBM50180894; 4-(4-Phenoxy-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): 1 Molecular Weight (mw) 318.3
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H14O4
IUPAC Name
4-(4-phenoxybenzoyl)benzoic acid
Canonical SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C20H14O4/c21-19(14-6-8-16(9-7-14)20(22)23)15-10-12-18(13-11-15)24-17-4-2-1-3-5-17/h1-13H,(H,22,23)
InChIKey
SQQFOBWKPOREAO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10087225
ChEBI ID
CHEMBL36392
TTD ID
D0W6HB
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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.