GSK Compound 34   Click here for help

GtoPdb Ligand ID: 3502

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 6
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 103.59
Molecular weight 409.14
XLogP 2.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OCC(CNc1cccc(c1)C1=C(C(=O)NC1=O)c1cn(c2c1cc(F)cc2)C)O
Isomeric SMILES OCC(CNc1cccc(c1)C1=C(C(=O)NC1=O)c1cn(c2c1cc(F)cc2)C)O
InChI InChI=1S/C22H20FN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)
InChI Key RPGZQOOZHIEPJW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[3-(2,3-dihydroxypropylamino)phenyl]-4-(5-fluoro-1-methylindol-3-yl)pyrrole-2,5-dione
Database Links Click here for help
ChEMBL Ligand CHEMBL1082152
GtoPdb PubChem SID 178100489
PubChem CID 11560568
Search Google for chemical match using the InChIKey RPGZQOOZHIEPJW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone RPGZQOOZHIEPJW
Search UniChem for chemical match using the InChIKey RPGZQOOZHIEPJW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone RPGZQOOZHIEPJW