(+)-cyclazosin   Click here for help

GtoPdb Ligand ID: 486

PDB Ligand
Compound class: Synthetic organic
Comment: Note that the chemical structure in the ChEMBL record accessed via the link above, is the non-chiral molecule.
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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 5
Topological polar surface area 106.95
Molecular weight 437.21
XLogP 2.76
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc2nc(nc(c2cc1OC)N)N1CCN(C2C1CCCC2)C(=O)c1ccco1
Isomeric SMILES COc1cc2nc(nc(c2cc1OC)N)N1CCN([C@@H]2[C@H]1CCCC2)C(=O)c1ccco1
InChI InChI=1S/C23H27N5O4/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26)/t16-,17+/m0/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
α1B-adrenoceptor Hs Antagonist Inverse agonist 9.9 pKi - 1
pKi 9.9 [1]
α1D-adrenoceptor Hs Antagonist Inverse agonist 8.5 pKi - 1
pKi 8.5 [1]
α1A-adrenoceptor Hs Antagonist Antagonist 7.9 pKi - 1
pKi 7.9 [1]
α1D-adrenoceptor Rn Antagonist Inverse agonist 7.6 pKi - 1
pKi 7.6 [1]