(3-fluoro-4-(4-phenoxybenzoyl)phenyl)acetic acid

ID: ALA382214

Chembl Id: CHEMBL382214

PubChem CID: 11530398

Max Phase: Preclinical

Molecular Formula: C21H15FO4

Molecular Weight: 350.35

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)Cc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)c(F)c1

Standard InChI:  InChI=1S/C21H15FO4/c22-19-12-14(13-20(23)24)6-11-18(19)21(25)15-7-9-17(10-8-15)26-16-4-2-1-3-5-16/h1-12H,13H2,(H,23,24)

Standard InChI Key:  DXGWDHUXZJQMIN-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

SRD5A1 Tclin Steroid 5-alpha-reductase 1 (755 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SRD5A2 Tclin Steroid 5-alpha-reductase 2 (937 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Srd5a2 Steroid 5-alpha-reductase 2 (53 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Srd5a1 Steroid 5-alpha-reductase 1 (193 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 350.35Molecular Weight (Monoisotopic): 350.0954AlogP: 4.48#Rotatable Bonds: 6
Polar Surface Area: 63.60Molecular Species: ACIDHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.41CX Basic pKa: CX LogP: 4.71CX LogD: 1.31
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.67Np Likeness Score: -0.77

References

1. Salem OI, Frotscher M, Scherer C, Neugebauer A, Biemel K, Streiber M, Maas R, Hartmann RW..  (2006)  Novel 5alpha-reductase inhibitors: synthesis, structure-activity studies, and pharmacokinetic profile of phenoxybenzoylphenyl acetic acids.,  49  (2): [PMID:16420060] [10.1021/jm050728w]

Source