3-[4-(4-phenoxybenzoyl)phenyl]propanoic acid

ID: ALA201425

Chembl Id: CHEMBL201425

PubChem CID: 11515759

Max Phase: Preclinical

Molecular Formula: C22H18O4

Molecular Weight: 346.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C22H18O4/c23-21(24)15-8-16-6-9-17(10-7-16)22(25)18-11-13-20(14-12-18)26-19-4-2-1-3-5-19/h1-7,9-14H,8,15H2,(H,23,24)

Standard InChI Key:  FYPQECPTVJQSOG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA201425

   3-[4-(4-phenoxybenzoyl)phenyl]propanoic 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: 4.73

#Rotatable Bonds: 7

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: 3.76

CX Basic pKa: ┄

CX LogP: 5.02

CX LogD: 1.73

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -0.19

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