CGP 20712A   Click here for help

GtoPdb Ligand ID: 541

Synonyms: CGP-20712A | CGP20712A
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 131.86
Molecular weight 494.18
XLogP 3.39
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(COc1ccc(cc1)c1nc(cn1C)C(F)(F)F)CNCCOc1ccc(c(c1)C(=O)N)O
Isomeric SMILES OC(COc1ccc(cc1)c1nc(cn1C)C(F)(F)F)CNCCOc1ccc(c(c1)C(=O)N)O
InChI InChI=1S/C23H25F3N4O5/c1-30-12-20(23(24,25)26)29-22(30)14-2-4-16(5-3-14)35-13-15(31)11-28-8-9-34-17-6-7-19(32)18(10-17)21(27)33/h2-7,10,12,15,28,31-32H,8-9,11,13H2,1H3,(H2,27,33)
InChI Key GKJZEKSHCJELPL-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
β1-adrenoceptor Hs Antagonist Antagonist 8.5 – 9.2 pKi - 1-3
pKi 8.5 – 9.2 (Ki 3.16x10-9 – 6.3x10-10 M) [1-3]
β3-adrenoceptor Hs Antagonist Antagonist 5.1 – 5.7 pKi - 1-4
pKi 5.1 – 5.7 [1-4]