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K-604 (dihydrochloride)

CAT: 0804-HY-100400A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-100400A-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
K-604 dihydrochloride is a potent and selective acyl-CoA:cholesterol acyltransferase 1 (ACAT-1) inhibitor with an IC50 of 0.45±0.06 μM.
CAS Number
217094-32-1
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Acyltransferase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/k-604-dihydrochloride.html
Purity
99.42
Solubility
DMSO : 58.33 mg/mL (ultrasonic; warming; heat to 60°C) |H2O : 100 mg/mL (ultrasonic)
Smiles
O=C(NC1=C(SC)C=C(C)N=C1SC)CN2CCN(CCSC3=NC4=CC=CC=C4N3)CC2.[H]Cl.[H]Cl
Molecular Formula
C23H32Cl2N6OS3
Molecular Weight
575.64
Precautions
H302, H315, H319, H335
References & Citations
[1]Ikenoya M, et al. A selective ACAT-1 inhibitor, K-604, suppresses fatty streak lesions in fat-fed hamsters without affecting plasma cholesterol levels. Atherosclerosis. 2007 Apr;191 (2) :290-7.|[2]Shibuya Y, et al. Acyl-coenzyme A:cholesterol acyltransferase 1 blockage enhances autophagy in the neurons of triple transgenic Alzheimer's disease mouse and reduces human P301L-tau content at the presymptomatic stage. Neurobiol Aging. 2015 Jul;36 (7) :2248-2259.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
Phase 2
Isoform
ACAT1; ACAT2

Chemical Information

K-604 dihydrochloride
CAS Number217094-32-1
PubChem CID22272715
IUPAC Name2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide;dihydrochloride
Molecular FormulaC23H32Cl2N6OS3
Molecular Weight575.6
Topological Polar Surface Area153
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity623
SMILES
CC1=CC(=C(C(=N1)SC)NC(=O)CN2CCN(CC2)CCSC3=NC4=CC=CC=C4N3)SC.Cl.Cl
InChI
InChI=1S/C23H30N6OS3.2ClH/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);2*1H
InChIKey
DEKWEGUBUYKTAV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of K-604 dihydrochloride
CAS: 217094-32-1
CID: 22272715
Formula: C23H32Cl2N6OS3
MW: 575.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight575.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass574.1176786
Monoisotopic Mass574.1176786
Topological Polar Surface Area153 Ų
Heavy Atom Count35
Formal Charge0
Complexity623
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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