ID: ALA261804

Max Phase: Preclinical

Molecular Formula: C15H15NO2

Molecular Weight: 241.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(Nc2ccccc2)c(CC(=O)O)c1

Standard InChI:  InChI=1S/C15H15NO2/c1-11-7-8-14(12(9-11)10-15(17)18)16-13-5-3-2-4-6-13/h2-9,16H,10H2,1H3,(H,17,18)

Standard InChI Key:  PFCUSNSJULRLDG-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: 241.29

Molecular Weight (Monoisotopic): 241.1103

AlogP: 3.37

#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: 4.68

CX Basic pKa: 0.46

CX LogP: 3.56

CX LogD: 0.91

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -0.80

References

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

2. Windsor MA, Valk PL, Xu S, Banerjee S, Marnett LJ..  (2013)  Exploring the molecular determinants of substrate-selective inhibition of cyclooxygenase-2 by lumiracoxib.,  23  (21): [PMID:24060487] [10.1016/j.bmcl.2013.08.097]

Source

Source(1):

• Scientific Literature