ID: ALA75858

Max Phase: Preclinical

Molecular Formula: C14H9Cl2FNNaO2

Molecular Weight: 314.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C([O-])Cc1ccccc1Nc1c(Cl)cc(F)cc1Cl.[Na+]

Standard InChI:  InChI=1S/C14H10Cl2FNO2.Na/c15-10-6-9(17)7-11(16)14(10)18-12-4-2-1-3-8(12)5-13(19)20;/h1-4,6-7,18H,5H2,(H,19,20);/q;+1/p-1

Standard InChI Key:  YQZBLOYQOQJMEB-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: 314.14

Molecular Weight (Monoisotopic): 313.0073

AlogP: 4.50

#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: 3.73

CX Basic pKa:

CX LogP: 4.40

CX LogD: 1.11

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.87

Np Likeness Score: -1.19

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