SB 649915   Click here for help

GtoPdb Ligand ID: 76

Synonyms: SB-649915
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 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 63.69
Molecular weight 431.22
XLogP 3.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES O=C1COc2c(N1)cc(cc2)CC1CCN(CC1)CCOc1cccc2c1ccc(n2)C
Isomeric SMILES O=C1COc2c(N1)cc(cc2)CC1CCN(CC1)CCOc1cccc2c1ccc(n2)C
InChI InChI=1S/C26H29N3O3/c1-18-5-7-21-22(27-18)3-2-4-24(21)31-14-13-29-11-9-19(10-12-29)15-20-6-8-25-23(16-20)28-26(30)17-32-25/h2-8,16,19H,9-15,17H2,1H3,(H,28,30)
InChI Key PJSUYRBCBFPCQW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
Synonyms Click here for help
SB-649915
Database Links Click here for help
ChEMBL Ligand CHEMBL183460
GtoPdb PubChem SID 135651013
PubChem CID 10296414
Search Google for chemical match using the InChIKey PJSUYRBCBFPCQW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PJSUYRBCBFPCQW
Search UniChem for chemical match using the InChIKey PJSUYRBCBFPCQW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone PJSUYRBCBFPCQW
Wikipedia SB-649,915