relacatib   

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.
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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
InChI Key BWYBBMQLUKXECQ-GIVPXCGWSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
International Nonproprietary Names
INN number INN
8682 relacatib
Synonyms
SB-462795 | SB462795
Database Links
CAS Registry No. 362505-84-8 (source: Scifinder)
ChEMBL Ligand CHEMBL203665
GtoPdb PubChem SID 223366192
PubChem CID 6918602
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