ID: ALA77977

Max Phase: Preclinical

Molecular Formula: C14H8Cl2F2NNaO2

Molecular Weight: 332.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C([O-])Cc1cc(F)ccc1Nc1c(Cl)cc(F)cc1Cl.[Na+]

Standard InChI:  InChI=1S/C14H9Cl2F2NO2.Na/c15-10-5-9(18)6-11(16)14(10)19-12-2-1-8(17)3-7(12)4-13(20)21;/h1-3,5-6,19H,4H2,(H,20,21);/q;+1/p-1

Standard InChI Key:  XNDWYMIIOJGSES-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: 332.13

Molecular Weight (Monoisotopic): 330.9978

AlogP: 4.64

#Rotatable Bonds: 4

Polar Surface Area: 49.33

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.43

CX Basic pKa:

CX LogP: 4.54

CX LogD: 1.15

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: -1.23

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