Standard InChI: InChI=1S/C19H23ClN6O.ClH/c1-13-21-18(25-9-7-24(2)8-10-25)16-19(22-13)26(11-12-27)17(23-16)14-5-3-4-6-15(14)20;/h3-6,27H,7-12H2,1-2H3;1H
Standard InChI Key: UZNXMVQPAPAVBK-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsome 8277 Activities
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Cannabinoid CB2 receptor 16942 Activities
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Cannabinoid CB1 receptor 20913 Activities
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Associated Targets(non-human)
Liver microsome 341 Activities
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Liver microsome 4459 Activities
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Cannabinoid CB2 receptor 721 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: 386.89
Molecular Weight (Monoisotopic): 386.1622
AlogP: 2.20
#Rotatable Bonds: 4
Polar Surface Area: 70.31
Molecular Species: NEUTRAL
HBA: 7
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 7.49
CX LogP: 3.05
CX LogD: 2.70
Aromatic Rings: 3
Heavy Atoms: 27
QED Weighted: 0.74
Np Likeness Score: -1.51
References
1.Hollinshead SP, Tidwell MW, Palmer J, Guidetti R, Sanderson A, Johnson MP, Chambers MG, Oskins J, Stratford R, Astles PC.. (2013) Selective cannabinoid receptor type 2 (CB2) agonists: optimization of a series of purines leading to the identification of a clinical candidate for the treatment of osteoarthritic pain., 56 (14):[PMID:23795771][10.1021/jm400305d]
