ID: ALA260111

Max Phase: Preclinical

Molecular Formula: C14H11ClFNO2

Molecular Weight: 279.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)Cc1ccccc1Nc1c(F)cccc1Cl

Standard InChI:  InChI=1S/C14H11ClFNO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)

Standard InChI Key:  XGVIWQRWYMJWCJ-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: 279.70

Molecular Weight (Monoisotopic): 279.0462

AlogP: 3.85

#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: 3.99

CX Basic pKa:

CX LogP: 3.80

CX LogD: 0.64

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.89

Np Likeness Score: -1.39

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