compound (+)17a [PMID: 20363624]   

GtoPdb Ligand ID: 5790

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 83.14
Molecular weight 188.08
XLogP 1.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES n1nnc([nH]1)c1n[nH]c2c1CC1C2C1
Isomeric SMILES n1nnc([nH]1)c1n[nH]c2c1CC1C2C1
InChI InChI=1S/C8H8N6/c1-3-2-5-6(4(1)3)9-10-7(5)8-11-13-14-12-8/h3-4H,1-2H2,(H,9,10)(H,11,12,13,14)
InChI Key DKSPRNJUDCWTID-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
HCA2 receptor Hs Agonist Full agonist 7.3 pEC50 - 1
pEC50 7.3 (EC50 4.5x10-8 M) [1]