3570-0208 [PMID:19807662]   Click here for help

GtoPdb Ligand ID: 5828

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 3
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 74.33
Molecular weight 376.14
XLogP 4.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCc1cc2c(cc1OC(=O)C)oc(c(c2=O)c1nc2c(n1C)cccc2)C
Isomeric SMILES CCc1cc2c(cc1OC(=O)C)oc(c(c2=O)c1nc2c(n1C)cccc2)C
InChI InChI=1S/C22H20N2O4/c1-5-14-10-15-19(11-18(14)28-13(3)25)27-12(2)20(21(15)26)22-23-16-8-6-7-9-17(16)24(22)4/h6-11H,5H2,1-4H3
InChI Key HTTVYKXJCQENKW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[6-ethyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] acetate
Database Links Click here for help
ChEMBL Ligand CHEMBL1329101
GtoPdb PubChem SID 178102453
PubChem CID 3092570
Search Google for chemical match using the InChIKey HTTVYKXJCQENKW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HTTVYKXJCQENKW
UniChem Compound Search for chemical match using the InChIKey HTTVYKXJCQENKW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey HTTVYKXJCQENKW-UHFFFAOYSA-N