relacatib   Click here for help

GtoPdb Ligand ID: 7862

Synonyms: SB-462795 | SB462795
Compound class: Synthetic organic
Comment: Relacatib is a cathepsin K inhibitor, developed by GlaxoSmithKline and selected for clinical development in osteoporosis.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 147.06
Molecular weight 540.2
XLogP 3.17
No. Lipinski's rules broken 0
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Canonical SMILES CC(CC(C(=O)NC1CCC(N(CC1=O)S(=O)(=O)c1ccccn1)C)NC(=O)c1cc2c(o1)cccc2)C
Isomeric SMILES CC(C[C@@H](C(=O)N[C@H]1CC[C@H](N(CC1=O)S(=O)(=O)c1ccccn1)C)NC(=O)c1cc2c(o1)cccc2)C
InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
8682 relacatib
Synonyms Click here for help
SB-462795 | SB462795
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9693168
Reactome Reaction Reactome logo R-HSA-9685655
Other databases
CAS Registry No. 362505-84-8 (source: Scifinder)
ChEMBL Ligand CHEMBL203665
GtoPdb PubChem SID 223366192
PubChem CID 6918602
Search Google for chemical match using the InChIKey BWYBBMQLUKXECQ-GIVPXCGWSA-N
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UniChem Compound Search for chemical match using the InChIKey BWYBBMQLUKXECQ-GIVPXCGWSA-N
UniChem Connectivity Search for chemical match using the InChIKey BWYBBMQLUKXECQ-GIVPXCGWSA-N