ABT-239   Click here for help

GtoPdb Ligand ID: 1218

Synonyms: ABT 239 | ABT239
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 2
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 40.17
Molecular weight 330.17
XLogP 4.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES N#Cc1ccc(cc1)c1ccc2c(c1)cc(o2)CCN1CCCC1C
Isomeric SMILES N#Cc1ccc(cc1)c1ccc2c(c1)cc(o2)CCN1CCC[C@H]1C
InChI InChI=1S/C22H22N2O/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18/h4-9,13-14,16H,2-3,10-12H2,1H3/t16-/m1/s1
InChI Key KFHYZKCRXNRKRC-MRXNPFEDSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile
Synonyms Click here for help
ABT 239 | ABT239
Database Links Click here for help
CAS Registry No. 460746-46-7 (source: Scifinder)
ChEMBL Ligand CHEMBL351231
GtoPdb PubChem SID 135649878
PubChem CID 9818903
Search Google for chemical match using the InChIKey KFHYZKCRXNRKRC-MRXNPFEDSA-N
Search Google for chemicals with the same backbone KFHYZKCRXNRKRC
Search UniChem for chemical match using the InChIKey KFHYZKCRXNRKRC-MRXNPFEDSA-N
Search UniChem for chemicals with the same backbone KFHYZKCRXNRKRC
Wikipedia ABT-239