4-(4-phenoxybenzoyl)phenylacetic acid

ID: ALA370016

Chembl Id: CHEMBL370016

PubChem CID: 11695657

Max Phase: Preclinical

Molecular Formula: C21H16O4

Molecular Weight: 332.36

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 4-(4-Phenoxybenzoyl)Phenylacetic Acid | 4-(4-phenoxybenzoyl)phenylacetic acid|CHEMBL370016|BDBM50180895|PD181796

Canonical SMILES:  O=C(O)Cc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C21H16O4/c22-20(23)14-15-6-8-16(9-7-15)21(24)17-10-12-19(13-11-17)25-18-4-2-1-3-5-18/h1-13H,14H2,(H,22,23)

Standard InChI Key:  VRBHQDUOTOPSLA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA370016

   4-(4-Phenoxybenzoyl)phenylacetic 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: 332.36

Molecular Weight (Monoisotopic): 332.1049

AlogP: 4.34

#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: 3.59

CX Basic pKa: ┄

CX LogP: 4.57

CX LogD: 1.23

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.68

Np Likeness Score: -0.32

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