ID: ALA76154

Max Phase: Preclinical

Molecular Formula: C16H17NO2

Molecular Weight: 255.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(C)c1Nc1ccccc1CC(=O)O

Standard InChI:  InChI=1S/C16H17NO2/c1-11-6-5-7-12(2)16(11)17-14-9-4-3-8-13(14)10-15(18)19/h3-9,17H,10H2,1-2H3,(H,18,19)

Standard InChI Key:  ICJTVRXTYOYEOT-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: 255.32

Molecular Weight (Monoisotopic): 255.1259

AlogP: 3.67

#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: 4.76

CX Basic pKa:

CX LogP: 4.08

CX LogD: 1.49

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: -0.78

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. Blobaum AL, Marnett LJ..  (2007)  Molecular determinants for the selective inhibition of cyclooxygenase-2 by lumiracoxib.,  282  (22): [PMID:17434872] [10.1074/jbc.m609883200]

3. 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