tenivastatin   Click here for help

GtoPdb Ligand ID: 3037

PDB Ligand
Compound class: Synthetic organic
Comment: A 3-hydroxy-3-methylglutaryl coenzyme A reductase (HMG-CoA reductase) inhibitor, with anti-hyperlipidemic potential.
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 3
Rotatable bonds 11
Topological polar surface area 104.06
Molecular weight 436.28
XLogP 3.96
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCC(C(=O)OC1CC(C)C=C2C1C(CCC(CC(CC(=O)O)O)O)C(C=C2)C)(C)C
Isomeric SMILES CCC(C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@H](C[C@H](CC(=O)O)O)O)[C@H](C=C2)C)(C)C
InChI InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
InChI Key XWLXKKNPFMNSFA-HGQWONQESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
International Nonproprietary Names Click here for help
INN number INN
8120 tenivastatin
Database Links Click here for help
CAS Registry No. 121009-77-6
ChEMBL Ligand CHEMBL1201391
GtoPdb PubChem SID 178100253
PubChem CID 64718
RCSB PDB Ligand SIM
Search Google for chemical match using the InChIKey XWLXKKNPFMNSFA-HGQWONQESA-N
Search Google for chemicals with the same backbone XWLXKKNPFMNSFA
Search PubMed clinical trials tenivastatin
Search PubMed titles tenivastatin
Search PubMed titles/abstracts tenivastatin
UniChem Compound Search for chemical match using the InChIKey XWLXKKNPFMNSFA-HGQWONQESA-N
UniChem Connectivity Search for chemical match using the InChIKey XWLXKKNPFMNSFA-HGQWONQESA-N