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

ID: ALA197699

Chembl Id: CHEMBL197699

PubChem CID: 11659982

Max Phase: Preclinical

Molecular Formula: C22H20O3

Molecular Weight: 332.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCc1ccc(Cc2ccc(Oc3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C22H20O3/c23-22(24)15-12-17-6-8-18(9-7-17)16-19-10-13-21(14-11-19)25-20-4-2-1-3-5-20/h1-11,13-14H,12,15-16H2,(H,23,24)

Standard InChI Key:  QDSYRDVXVBTYSN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA197699

   3-[4-[(4-Phenoxyphenyl)methyl]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: 332.40

Molecular Weight (Monoisotopic): 332.1412

AlogP: 5.09

#Rotatable Bonds: 7

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.50

CX Basic pKa: ┄

CX LogP: 5.65

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: -0.08

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