ID: ALA3299022

Max Phase: Preclinical

Molecular Formula: C18H15F3N2O

Molecular Weight: 332.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC(F)(F)c1ccccc1-c1cc2cn[nH]c2cc1OCC1CC1

Standard InChI:  InChI=1S/C18H15F3N2O/c19-18(20,21)15-4-2-1-3-13(15)14-7-12-9-22-23-16(12)8-17(14)24-10-11-5-6-11/h1-4,7-9,11H,5-6,10H2,(H,22,23)

Standard InChI Key:  BZTMKWCWKFEAKS-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: 332.33

Molecular Weight (Monoisotopic): 332.1136

AlogP: 5.04

#Rotatable Bonds: 4

Polar Surface Area: 37.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.92

CX Basic pKa: 1.74

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -1.15

References

1. Rooney L, Vidal A, D'Souza AM, Devereux N, Masick B, Boissel V, West R, Head V, Stringer R, Lao J, Petrus MJ, Patapoutian A, Nash M, Stoakley N, Panesar M, Verkuyl JM, Schumacher AM, Petrassi HM, Tully DC..  (2014)  Discovery, optimization, and biological evaluation of 5-(2-(trifluoromethyl)phenyl)indazoles as a novel class of transient receptor potential A1 (TRPA1) antagonists.,  57  (12): [PMID:24884675] [10.1021/jm401986p]

Source

Source(1):

• Scientific Literature