ID: ALA75811

Max Phase: Preclinical

Molecular Formula: C15H12Cl2NNaO2

Molecular Weight: 310.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(Cl)c(Nc2ccccc2CC(=O)[O-])c1Cl.[Na+]

Standard InChI:  InChI=1S/C15H13Cl2NO2.Na/c1-9-6-7-11(16)15(14(9)17)18-12-5-3-2-4-10(12)8-13(19)20;/h2-7,18H,8H2,1H3,(H,19,20);/q;+1/p-1

Standard InChI Key:  DCUHJCMDEZJRBB-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: 310.18

Molecular Weight (Monoisotopic): 309.0323

AlogP: 4.67

#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: 4.13

CX Basic pKa:

CX LogP: 4.77

CX LogD: 1.69

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -0.93

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