compound 42 [PMID: 22545772]   Click here for help

GtoPdb Ligand ID: 5735

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 117.09
Molecular weight 420.2
XLogP 2.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cnccc1COc1cnc(nc1)N1CCN(CC1C)c1noc(n1)C(C)C
Isomeric SMILES N#Cc1cnccc1COc1cnc(nc1)N1CCN(C[C@@H]1C)c1noc(n1)C(C)C
InChI InChI=1S/C21H24N8O2/c1-14(2)19-26-21(27-31-19)28-6-7-29(15(3)12-28)20-24-10-18(11-25-20)30-13-16-4-5-23-9-17(16)8-22/h4-5,9-11,14-15H,6-7,12-13H2,1-3H3/t15-/m0/s1
InChI Key UNGZTVLHLKAKQE-HNNXBMFYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
GPR119 Hs Agonist Agonist 8.1 pEC50 - 1
pEC50 8.1 (EC50 8x10-9 M) [1]