VK-II-86   Click here for help

GtoPdb Ligand ID: 10161

Synonyms: compound 8 [PMID: 24124794]
Compound class: Synthetic organic
Comment: VK-II-86 is a carvedilol analogue [1]. It has been used to demonstrate inhibition of store-overload-induced calcium release (SOICR) through the ryanodine receptor 2 (RyR2) channel.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 75.74
Molecular weight 420.2
XLogP 4.12
No. Lipinski's rules broken 1
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Canonical SMILES COc1ccccc1OCCNCC(CCOc1cccc2c1c1ccccc1[nH]2)O
Isomeric SMILES COc1ccccc1OCCNCC(CCOc1cccc2c1c1ccccc1[nH]2)O
InChI InChI=1S/C25H28N2O4/c1-29-22-10-4-5-11-23(22)31-16-14-26-17-18(28)13-15-30-24-12-6-9-21-25(24)19-7-2-3-8-20(19)27-21/h2-12,18,26-28H,13-17H2,1H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 8 [PMID: 24124794]
Database Links Click here for help
CAS Registry No. 955371-84-3 (source: PubChem)
ChEMBL Ligand CHEMBL2440787
GtoPdb PubChem SID 381118871
PubChem CID 71158523
Search Google for chemical match using the InChIKey OHYHNEODRHJYSS-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OHYHNEODRHJYSS
UniChem Compound Search for chemical match using the InChIKey OHYHNEODRHJYSS-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey OHYHNEODRHJYSS-UHFFFAOYSA-N