4-[4-(benzhydryloxy)benzoyl]benzoic acid

ID: ALA203352

Chembl Id: CHEMBL203352

PubChem CID: 11509747

Max Phase: Preclinical

Molecular Formula: C27H20O4

Molecular Weight: 408.45

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 4-[4-(Benzhydryloxy)Benzoyl]Benzoic Acid | 4-[4-(benzhydryloxy)benzoyl]benzoic acid|CHEMBL203352|BDBM50180897|PD182001

Canonical SMILES:  O=C(O)c1ccc(C(=O)c2ccc(OC(c3ccccc3)c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C27H20O4/c28-25(19-11-13-23(14-12-19)27(29)30)20-15-17-24(18-16-20)31-26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-18,26H,(H,29,30)

Standard InChI Key:  RSHGTUVDNJDFHP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA203352

   4-[4-(Benzhydryloxy)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: 408.45

Molecular Weight (Monoisotopic): 408.1362

AlogP: 5.78

#Rotatable Bonds: 7

Polar Surface Area: 63.60

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.76

CX Basic pKa: ┄

CX LogP: 6.44

CX LogD: 3.16

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -0.25

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