4-[3-(benzyloxy)benzoyl]benzoic acid

ID: ALA382649

Chembl Id: CHEMBL382649

PubChem CID: 11702714

Max Phase: Preclinical

Molecular Formula: C21H16O4

Molecular Weight: 332.36

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 4-[3-(Benzyloxy)Benzoyl]Benzoic Acid | 4-[3-(benzyloxy)benzoyl]benzoic acid|CHEMBL382649|BDBM50180902|PD181999

Canonical SMILES:  O=C(O)c1ccc(C(=O)c2cccc(OCc3ccccc3)c2)cc1

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

Standard InChI Key:  UBSDFPUNDIGYKJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA382649

   4-[3-(Benzyloxy)benzoyl]benzoic 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: 4.19

#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: 3.76

CX Basic pKa: ┄

CX LogP: 4.66

CX LogD: 1.38

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.69

Np Likeness Score: -0.51

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