Benzoic acid 4-chloro-2-(2,3-dichloro-benzoyl)-phenyl ester

ID: ALA365712

Chembl Id: CHEMBL365712

PubChem CID: 11711177

Max Phase: Preclinical

Molecular Formula: C20H11Cl3O3

Molecular Weight: 405.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Oc1ccc(Cl)cc1C(=O)c1cccc(Cl)c1Cl)c1ccccc1

Standard InChI:  InChI=1S/C20H11Cl3O3/c21-13-9-10-17(26-20(25)12-5-2-1-3-6-12)15(11-13)19(24)14-7-4-8-16(22)18(14)23/h1-11H

Standard InChI Key:  JCVKGUGNMJNQHT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA365712

   4-Chloro-2-(2,3-dichlorobenzoyl)phenyl benzoate

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: 405.66

Molecular Weight (Monoisotopic): 403.9774

AlogP: 6.10

#Rotatable Bonds: 4

Polar Surface Area: 43.37

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.91

CX LogD: 6.91

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.30

Np Likeness Score: -0.92

References

1. Khanum SA, Murari SK, Vishwanth BS, Shashikanth S..  (2005)  Synthesis of benzoyl phenyl benzoates as effective inhibitors for phospholipase A2 and hyaluronidase enzymes.,  15  (18): [PMID:15993585] [10.1016/j.bmcl.2005.06.012]

2. Venu TD, Shashikanth S, Khanum SA, Naveen S, Firdouse A, Sridhar MA, Shashidhara Prasad J..  (2007)  Synthesis and crystallographic analysis of benzophenone derivatives--the potential anti-inflammatory agents.,  15  (10): [PMID:17376692] [10.1016/j.bmc.2007.02.051]

Source

Source(1):

• Scientific Literature