GR 127935   Click here for help

GtoPdb Ligand ID: 14

Synonyms: GR-127935 | GR127935
Compound class: Synthetic organic
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 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 83.73
Molecular weight 497.24
XLogP 5.62
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES COc1ccc(cc1N1CCN(CC1)C)NC(=O)c1ccc(cc1)c1ccc(cc1C)c1noc(n1)C
Isomeric SMILES COc1ccc(cc1N1CCN(CC1)C)NC(=O)c1ccc(cc1)c1ccc(cc1C)c1noc(n1)C
InChI InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
GR-127935 | GR127935
Database Links Click here for help
Specialist databases
GPCRdb Ligand GR 127935
Other databases
BindingDB Ligand 50084956
CAS Registry No. 148672-13-3 (source: Scifinder)
ChEMBL Ligand CHEMBL15928
GtoPdb PubChem SID 135650312
PubChem CID 107780
Search Google for chemical match using the InChIKey YDBCEBYHYKAFRX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone YDBCEBYHYKAFRX
UniChem Compound Search for chemical match using the InChIKey YDBCEBYHYKAFRX-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey YDBCEBYHYKAFRX-UHFFFAOYSA-N
Wikipedia GR-127,935