ID: ALA76300

Max Phase: Preclinical

Molecular Formula: C15H13Cl2NO3

Molecular Weight: 326.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cl)c(Nc2ccccc2CC(=O)O)c1Cl

Standard InChI:  InChI=1S/C15H13Cl2NO3/c1-21-12-7-6-10(16)15(14(12)17)18-11-5-3-2-4-9(11)8-13(19)20/h2-7,18H,8H2,1H3,(H,19,20)

Standard InChI Key:  VSQJYXUTWNNHDZ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 326.18

Molecular Weight (Monoisotopic): 325.0272

AlogP: 4.37

#Rotatable Bonds: 5

Polar Surface Area: 58.56

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.77

CX Basic pKa:

CX LogP: 4.10

CX LogD: 0.83

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: -0.74

References

1. Moser P, Sallmann A, Wiesenberg I..  (1990)  Synthesis and quantitative structure-activity relationships of diclofenac analogues.,  33  (9): [PMID:2118185] [10.1021/jm00171a008]

2. Arvind K, Solomon KA, Rajan SS.  (2013)  QSAR studies on diclofenac analogues as potent cyclooxygenase inhibitors using CoMFA and CoMSIA,  [10.1007/s00044-013-0771-5]

Source

Source(1):

• Scientific Literature