Standard InChI: InChI=1S/C21H25ClN6O2.ClH/c1-14-23-20(27-10-8-26(9-11-27)15(2)29)18-21(24-14)28(12-13-30-3)19(25-18)16-6-4-5-7-17(16)22;/h4-7H,8-13H2,1-3H3;1H
Standard InChI Key: FZXBQRPZKNXVPY-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: 428.92
Molecular Weight (Monoisotopic): 428.1728
AlogP: 2.77
#Rotatable Bonds: 5
Polar Surface Area: 76.38
Molecular Species: NEUTRAL
HBA: 7
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 4.18
CX LogP: 2.94
CX LogD: 2.94
Aromatic Rings: 3
Heavy Atoms: 30
QED Weighted: 0.62
Np Likeness Score: -1.78
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]
