Standard InChI: InChI=1S/C18H14ClF3N4OS/c1-10-7-15-14(23-24-26(15)11-5-6-28-9-11)8-25(10)17(27)12-3-2-4-13(16(12)19)18(20,21)22/h2-6,9-10H,7-8H2,1H3/t10-/m0/s1
Standard InChI Key: GRXSJFATZNFEHW-JTQLQIEISA-N
Associated Targets(Human)
P2X purinoceptor 7 5534 Activities
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Liver 3974 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2C9 32119 Activities
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Associated Targets(non-human)
P2X purinoceptor 7 1132 Activities
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Liver 4264 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
Drug Indications
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Properties
Molecular Weight: 426.85
Molecular Weight (Monoisotopic): 426.0529
AlogP: 4.59
#Rotatable Bonds: 2
Polar Surface Area: 51.02
Molecular Species: NEUTRAL
HBA: 5
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 4.19
CX LogD: 4.19
Aromatic Rings: 3
Heavy Atoms: 28
QED Weighted: 0.60
Np Likeness Score: -1.64
References
1.Chrovian CC, Soyode-Johnson A, Peterson AA, Gelin CF, Deng X, Dvorak CA, Carruthers NI, Lord B, Fraser I, Aluisio L, Coe KJ, Scott B, Koudriakova T, Schoetens F, Sepassi K, Gallacher DJ, Bhattacharya A, Letavic MA.. (2018) A Dipolar Cycloaddition Reaction To Access 6-Methyl-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[4,5-c]pyridines Enables the Discovery Synthesis and Preclinical Profiling of a P2X7 Antagonist Clinical Candidate., 61 (1):[PMID:29211470][10.1021/acs.jmedchem.7b01279]
