2-Methyl-benzoic acid 4-methyl-2-(2-methyl-benzoyl)-phenyl ester

ID: ALA189359

Chembl Id: CHEMBL189359

PubChem CID: 44396527

Max Phase: Preclinical

Molecular Formula: C23H20O3

Molecular Weight: 344.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(OC(=O)c2ccccc2C)c(C(=O)c2ccccc2C)c1

Standard InChI:  InChI=1S/C23H20O3/c1-15-12-13-21(26-23(25)19-11-7-5-9-17(19)3)20(14-15)22(24)18-10-6-4-8-16(18)2/h4-14H,1-3H3

Standard InChI Key:  JWLBZLZIHPDAPA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA189359

   4-Methyl-2-(2-methylbenzoyl)phenyl 2-methylbenzoate

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: 344.41

Molecular Weight (Monoisotopic): 344.1412

AlogP: 5.06

#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: 6.63

CX LogD: 6.63

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.38

Np Likeness Score: -0.73

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