CGP 12177   Click here for help

GtoPdb Ligand ID: 532

Synonyms: CGP 12177A | CGP12177A
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 90.14
Molecular weight 279.16
XLogP 0.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(COc1cccc2c1[nH]c(=O)[nH]2)CNC(C)(C)C
Isomeric SMILES OC(COc1cccc2c1[nH]c(=O)[nH]2)CNC(C)(C)C
InChI InChI=1S/C14H21N3O3/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19)
InChI Key UMQUQWCJKFOUGV-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
β1-adrenoceptor Hs Agonist Partial agonist 9.4 pKi - 4
pKi 9.4 [4]
β2-adrenoceptor Hs Antagonist Antagonist 9.4 pKi - 1,4
pKi 9.4 [1,4]
β1-adrenoceptor Hs Antagonist Antagonist 8.8 – 9.3 pKi - 1,3
pKi 8.8 – 9.3 [1,3]
β3-adrenoceptor Mm Agonist Partial agonist 6.8 pKi - 6
pKi 6.8 [6]
β3-adrenoceptor Rn Agonist Partial agonist 6.8 pKi - 6
pKi 6.8 [6]
β3-adrenoceptor Hs Agonist Partial agonist 6.1 – 7.3 pKi - 2,4-6
pKi 6.1 – 7.3 (Ki 7.94x10-7 – 5.01x10-8 M) [2,4-6]
Ligand mentioned in the following text fields