K-604   Click here for help

GtoPdb Ligand ID: 10150

Synonyms: compound 2 [PMID: 30433781] | K604
Compound class: Synthetic organic
Comment: K-604 is a selective acetyl-CoA acetyltransferase 1 (ACAT1) inhibitor [2] that is a clinical lead antihyperlipidemic agent [3]. K-604 is also mentioned in patent US9149492B2 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 153.05
Molecular weight 502.16
XLogP 2.87
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CSc1cc(C)nc(c1NC(=O)CN1CCN(CC1)CCSc1nc2c([nH]1)cccc2)SC
Isomeric SMILES CSc1cc(C)nc(c1NC(=O)CN1CCN(CC1)CCSc1nc2c([nH]1)cccc2)SC
InChI InChI=1S/C23H30N6OS3/c1-16-14-19(31-2)21(22(24-16)32-3)27-20(30)15-29-10-8-28(9-11-29)12-13-33-23-25-17-6-4-5-7-18(17)26-23/h4-7,14H,8-13,15H2,1-3H3,(H,25,26)(H,27,30)
InChI Key VGGMTOYKEDKFLN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide
Synonyms Click here for help
compound 2 [PMID: 30433781] | K604
Database Links Click here for help
BindingDB Ligand 182847
ChEMBL Ligand CHEMBL3890942
GtoPdb PubChem SID 381118860
PubChem CID 9892288
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