Standard InChI: InChI=1S/C20H11F6N5O2/c21-19(22,23)16-9-17(20(24,25)26)31(28-16)14-7-5-13(6-8-14)30-10-15(27-29-30)11-1-3-12(4-2-11)18(32)33/h1-10H,(H,32,33)
Standard InChI Key: WSJNEQPZEKQNJI-UHFFFAOYSA-N
Associated Targets(Human)
Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 72 Activities
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Vanilloid receptor 8273 Activities
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Transient receptor potential cation channel subfamily M member 8 1168 Activities
Transient receptor potential cation channel subfamily V member 1 45 Activities
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Transient receptor potential cation channel subfamily M member 8 202 Activities
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Calcium release-activated calcium channel protein 1 1 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: 467.33
Molecular Weight (Monoisotopic): 467.0817
AlogP: 4.86
#Rotatable Bonds: 4
Polar Surface Area: 85.83
Molecular Species: ACID
HBA: 6
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.85
CX Basic pKa:
CX LogP: 5.52
CX LogD: 2.28
Aromatic Rings: 4
Heavy Atoms: 33
QED Weighted: 0.43
Np Likeness Score: -1.51
References
1.Riva B, Griglio A, Serafini M, Cordero-Sanchez C, Aprile S, Di Paola R, Gugliandolo E, Alansary D, Biocotino I, Lim D, Grosa G, Galli U, Niemeyer B, Sorba G, Canonico PL, Cuzzocrea S, Genazzani AA, Pirali T.. (2018) Pyrtriazoles, a Novel Class of Store-Operated Calcium Entry Modulators: Discovery, Biological Profiling, and in Vivo Proof-of-Concept Efficacy in Acute Pancreatitis., 61 (21):[PMID:30347159][10.1021/acs.jmedchem.8b01512]
