ID: ALA449952

Max Phase: Preclinical

Molecular Formula: C15H14ClNO2

Molecular Weight: 275.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(Nc2ccccc2CC(=O)O)c1Cl

Standard InChI:  InChI=1S/C15H14ClNO2/c1-10-5-4-8-13(15(10)16)17-12-7-3-2-6-11(12)9-14(18)19/h2-8,17H,9H2,1H3,(H,18,19)

Standard InChI Key:  QEIKFBABWZXHAB-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: 275.74

Molecular Weight (Monoisotopic): 275.0713

AlogP: 4.02

#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: 4.38

CX Basic pKa:

CX LogP: 4.17

CX LogD: 1.27

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.89

Np Likeness Score: -0.71

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