Rec 15/2615   Click here for help

GtoPdb Ligand ID: 8459

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 112.27
Molecular weight 495.25
XLogP 3.55
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)COc1c(OC)cccc1C(C)C
Isomeric SMILES COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)COc1c(OC)cccc1C(C)C
InChI InChI=1S/C26H33N5O5/c1-16(2)17-7-6-8-20(33-3)24(17)36-15-23(32)30-9-11-31(12-10-30)26-28-19-14-22(35-5)21(34-4)13-18(19)25(27)29-26/h6-8,13-14,16H,9-12,15H2,1-5H3,(H2,27,28,29)
InChI Key ZZMFJJDBKSYGRM-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
α1B-adrenoceptor Hs Antagonist Antagonist 9.5 pKi - 1
pKi 9.5 [1]