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NTE-122 (dihydrochloride)

CAT: 0804-HY-121762Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-121762Size:1 Each
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Description
NTE-122 (dihydrochloride) is an inhibitor of acyl-CoA:cholesterol acyltransferase (ACAT), with the IC50 in liver and aorta of cholesterol-fed rabbits of 7.6nM, 4.4nM and 9.6 nM, respectively, that plays an important role in atherosclerosis[1].
CAS Number
166967-84-6
UNSPSC
12352005
Target
Acyltransferase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Neuroscience-Neuromodulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/nte-122-dihydrochloride.html
Solubility
10 mM in DMSO
Smiles
CN(C)C(C=C1)=CC=C1NC(N(C2CCCCC2)C[C@@H](CC3)CC[C@H]3CN(C4CCCCC4)C(NC5=CC=C(C=C5)N(C)C)=O)=O.Cl.Cl
Molecular Formula
C38H60Cl2N6O2
Molecular Weight
703.83
References & Citations
[1]Y Azuma, et al. NTE-122, an Acyl-CoA:Cholesterol Acyltransferase Inhibitor, Prevents the Progression of Atherogenesis in Cholesterol-Fed Rabbits. Jpn J Pharmacol. 2001 May;86 (1) :120-3.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Nte-122

structure in first source

CAS Number166967-84-6
PubChem CID9830692
IUPAC Name1-cyclohexyl-1-[[4-[[cyclohexyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
Molecular FormulaC38H58N6O2
Molecular Weight630.9
XLogP7.6
Topological Polar Surface Area71.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count46
Formal Charge0
Complexity834
SMILES
CN(C)C1=CC=C(C=C1)NC(=O)N(CC2CCC(CC2)CN(C3CCCCC3)C(=O)NC4=CC=C(C=C4)N(C)C)C5CCCCC5
InChI
InChI=1S/C38H58N6O2/c1-41(2)33-23-19-31(20-24-33)39-37(45)43(35-11-7-5-8-12-35)27-29-15-17-30(18-16-29)28-44(36-13-9-6-10-14-36)38(46)40-32-21-25-34(26-22-32)42(3)4/h19-26,29-30,35-36H,5-18,27-28H2,1-4H3,(H,39,45)(H,40,46)
InChIKey
SIHFCVXQGXGQQO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nte-122
CAS: 166967-84-6
CID: 9830692
Formula: C38H58N6O2
MW: 630.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight630.9
XLogP37.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass630.46212511
Monoisotopic Mass630.46212511
Topological Polar Surface Area71.2 Ų
Heavy Atom Count46
Formal Charge0
Complexity834
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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