ID: ALA76913

Max Phase: Preclinical

Molecular Formula: C14H9Cl3NNaO2

Molecular Weight: 330.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C([O-])Cc1cc(Cl)ccc1Nc1c(Cl)cccc1Cl.[Na+]

Standard InChI:  InChI=1S/C14H10Cl3NO2.Na/c15-9-4-5-12(8(6-9)7-13(19)20)18-14-10(16)2-1-3-11(14)17;/h1-6,18H,7H2,(H,19,20);/q;+1/p-1

Standard InChI Key:  YDWJKQICCBYXFP-UHFFFAOYSA-M

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: 330.60

Molecular Weight (Monoisotopic): 328.9777

AlogP: 5.02

#Rotatable Bonds: 4

Polar Surface Area: 49.33

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.75

CX Basic pKa:

CX LogP: 4.86

CX LogD: 1.58

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.83

Np Likeness Score: -1.01

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