[3H]CGP12177   Click here for help

GtoPdb Ligand ID: 5387

Synonyms: [3H]-CGP12177 | [3H]CGP 12177
 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
Comment: Pharmacological characterization of CGP12177 as a partial agonist at the human β2-adrenoceptor was reported in [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[3-(tert-butylamino)-2-hydroxypropoxy]-2,3-dihydro-1H-1,3-benzodiazol-2-one
Synonyms Click here for help
[3H]-CGP12177 | [3H]CGP 12177
Database Links Click here for help
ChEMBL Ligand CHEMBL420746
GtoPdb PubChem SID 178102045
PubChem CID 2687
Search Google for chemical match using the InChIKey UMQUQWCJKFOUGV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UMQUQWCJKFOUGV
Search UniChem for chemical match using the InChIKey UMQUQWCJKFOUGV-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone UMQUQWCJKFOUGV