(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

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

1. Parent:

   

   ALA382214

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

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 350.35

Molecular Weight (Monoisotopic): 350.0954

AlogP: 4.48

#Rotatable Bonds: 6

Polar Surface Area: 63.60

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.41

CX Basic pKa: ┄

CX LogP: 4.71

CX LogD: 1.31

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np 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

Source(1):

• Scientific Literature