ID: ALA75976

Max Phase: Preclinical

Molecular Formula: C15H13Cl2NO4

Molecular Weight: 342.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(O)cc(Cl)c(Nc2ccccc2CC(=O)O)c1Cl

Standard InChI:  InChI=1S/C15H13Cl2NO4/c1-22-15-11(19)7-9(16)14(13(15)17)18-10-5-3-2-4-8(10)6-12(20)21/h2-5,7,18-19H,6H2,1H3,(H,20,21)

Standard InChI Key:  CUFVCFMXCXJIET-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: 342.18

Molecular Weight (Monoisotopic): 341.0222

AlogP: 4.08

#Rotatable Bonds: 5

Polar Surface Area: 78.79

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.59

CX Basic pKa:

CX LogP: 3.80

CX LogD: 0.44

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: -0.31

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