CGP13501   Click here for help

GtoPdb Ligand ID: 7848

Synonyms: CGP 13501 | CGP-13501
Compound class: Synthetic organic
Comment: CGP13501 is a positive allosteric modulator of GABAB Class C GPCRs [1] which potentiates GABA-induced GTPγ[35S] binding, but displays no intrinsic agonist activity.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 37.3
Molecular weight 290.22
XLogP 5.33
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=CC(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(C)C
Isomeric SMILES O=CC(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(C)C
InChI InChI=1S/C19H30O2/c1-17(2,3)14-9-13(11-19(7,8)12-20)10-15(16(14)21)18(4,5)6/h9-10,12,21H,11H2,1-8H3
InChI Key XGWATTXMMMANFJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal
Synonyms Click here for help
CGP 13501 | CGP-13501
Database Links Click here for help
ChEMBL Ligand CHEMBL1256746
GtoPdb PubChem SID 223366178
PubChem CID 3519541
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Tocris
CGP 13501
Cat. No. 1514