balicatib   Click here for help

GtoPdb Ligand ID: 7861

Synonyms: AAE581
Compound class: Synthetic organic
Comment: Balicatib is an inhibitor of cathepsin K developed by Novartis.
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 7
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 88.47
Molecular weight 411.26
XLogP 2.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCN1CCN(CC1)c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Isomeric SMILES CCCN1CCN(CC1)c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
InChI InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)
InChI Key LLCRBOWRJOUJAE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-propylpiperazin-1-yl)benzamide
International Nonproprietary Names Click here for help
INN number INN
8556 balicatib
Synonyms Click here for help
AAE581
Database Links Click here for help
ChEMBL Ligand CHEMBL371064
GtoPdb PubChem SID 223366191
PubChem CID 10201696
Search Google for chemical match using the InChIKey LLCRBOWRJOUJAE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LLCRBOWRJOUJAE
Search PubMed clinical trials balicatib
Search PubMed titles balicatib
Search PubMed titles/abstracts balicatib
Search UniChem for chemical match using the InChIKey LLCRBOWRJOUJAE-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone LLCRBOWRJOUJAE

Product suppliers

View disclaimer

Tocris
Balicatib
Cat. No. 5585