ID: ALA76151

Max Phase: Preclinical

Molecular Formula: C18H21NO2

Molecular Weight: 283.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1cccc(CC)c1Nc1ccccc1CC(=O)O

Standard InChI:  InChI=1S/C18H21NO2/c1-3-13-9-7-10-14(4-2)18(13)19-16-11-6-5-8-15(16)12-17(20)21/h5-11,19H,3-4,12H2,1-2H3,(H,20,21)

Standard InChI Key:  VGSBGWCOTSSGQY-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: 283.37

Molecular Weight (Monoisotopic): 283.1572

AlogP: 4.18

#Rotatable Bonds: 6

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: 4.82

CX Basic pKa:

CX LogP: 4.97

CX LogD: 2.43

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.84

Np Likeness Score: -0.62

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