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

ID: ALA201762

Chembl Id: CHEMBL201762

PubChem CID: 11717189

Max Phase: Preclinical

Molecular Formula: C22H18O4

Molecular Weight: 346.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(CC(=O)O)ccc1C(=O)c1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C22H18O4/c1-15-13-16(14-21(23)24)7-12-20(15)22(25)17-8-10-19(11-9-17)26-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,23,24)

Standard InChI Key:  XPAYPQXQKZWIEL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA201762

   (3-Methyl-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: 346.38

Molecular Weight (Monoisotopic): 346.1205

AlogP: 4.65

#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: 3.74

CX Basic pKa: ┄

CX LogP: 5.08

CX LogD: 1.79

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -0.52

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