ID: ALA77731

Max Phase: Preclinical

Molecular Formula: C14H10BrCl2NO2

Molecular Weight: 375.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)Cc1c(Br)cccc1Nc1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C14H10BrCl2NO2/c15-9-3-1-6-12(8(9)7-13(19)20)18-14-10(16)4-2-5-11(14)17/h1-6,18H,7H2,(H,19,20)

Standard InChI Key:  XRMIXRTZNWULFX-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: 375.05

Molecular Weight (Monoisotopic): 372.9272

AlogP: 5.13

#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: 3.37

CX Basic pKa:

CX LogP: 5.03

CX LogD: 1.62

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -0.79

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