Standard InChI: InChI=1S/C12H10FNO2S/c1-2-9(15)10-11(16)14-12(17-10)7-4-3-5-8(13)6-7/h3-6,16H,2H2,1H3
Standard InChI Key: ANUOYWLYYBOAMH-UHFFFAOYSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily M member 8 1168 Activities
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Transient receptor potential cation channel subfamily M member 3 2 Activities
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Vanilloid receptor 8273 Activities
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Transient receptor potential cation channel subfamily V member 4 774 Activities
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Transient receptor potential cation channel subfamily A member 1 1847 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type:
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 251.28
Molecular Weight (Monoisotopic): 251.0416
AlogP: 3.25
#Rotatable Bonds: 3
Polar Surface Area: 50.19
Molecular Species: ACID
HBA: 4
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 3
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 5.76
CX Basic pKa:
CX LogP: 4.13
CX LogD: 2.79
Aromatic Rings: 2
Heavy Atoms: 17
QED Weighted: 0.85
Np Likeness Score: -1.68
References
1.Bianchini G, Tomassetti M, Lillini S, Sirico A, Bovolenta S, Za L, Liberati C, Novelli R, Aramini A.. (2021) Discovery of Novel TRPM8 Blockers Suitable for the Treatment of Somatic and Ocular Painful Conditions: A Journey through pKa and LogD Modulation., 64 (22):[PMID:34762442][10.1021/acs.jmedchem.1c01647]
