Standard InChI: InChI=1S/C15H11F3N2O/c1-21-14-7-13-9(8-19-20-13)6-11(14)10-4-2-3-5-12(10)15(16,17)18/h2-8H,1H3,(H,19,20)
Standard InChI Key: PPHJNQDDPYIFET-UHFFFAOYSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily A member 1 1847 Activities
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Vanilloid receptor 8273 Activities
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Transient receptor potential cation channel subfamily V member 3 542 Activities
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Transient receptor potential cation channel subfamily M member 8 1168 Activities
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Associated Targets(non-human)
Transient receptor potential cation channel subfamily A member 1 1003 Activities
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Transient receptor potential cation channel subfamily A member 1 58 Activities
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Rattus norvegicus 775804 Activities
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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
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Properties
Molecular Weight: 292.26
Molecular Weight (Monoisotopic): 292.0823
AlogP: 4.26
#Rotatable Bonds: 2
Polar Surface Area: 37.91
Molecular Species: NEUTRAL
HBA: 2
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 3
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.94
CX Basic pKa: 1.74
CX LogP: 3.66
CX LogD: 3.66
Aromatic Rings: 3
Heavy Atoms: 21
QED Weighted: 0.77
Np Likeness Score: -1.11
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]
