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NTE-122

CAT: 0931-T25891-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T25891-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
166967-84-6
Target
Others, Acyltransferase
Related Pathways
Others, Metabolism
Bioactivity
NTE-122 is a competitive Acyl-CoA:cholesterol acyltransferase (ACAT) inhibitor.
Smiles
Cl.CN(C)c1ccc(NC(=O)N(C[C@H]2CC[C@H](CN(C3CCCCC3)C(=O)Nc3ccc(cc3)N(C)C)CC2)C2CCCCC2)cc1 |wU:13.11,wD:16.15,(7.83,,;-1.68,-13.09,;-.35,-12.32,;.99,-13.09,;-.35,-10.78,;.99,-10.01,;.99,-8.47,;-.35,-7.7,;-.35,-6.16,;.99,-5.39,;2.32,-6.16,;.99,-3.85,;2.32,-3.08,;2.32,-1.54,;.99,-.77,;.99,.77,;2.32,1.54,;2.32,3.08,;.99,3.85,;-.35,3.08,;-.35,1.54,;-1.68,.77,;-3.02,1.54,;-3.02,3.08,;-1.68,3.85,;.99,5.39,;2.32,6.16,;-.35,6.16,;-.35,7.7,;-1.68,8.47,;-1.68,10.01,;-.35,10.78,;.99,10.01,;.99,8.47,;-.35,12.32,;-1.68,13.09,;.99,13.09,;3.65,.77,;3.65,-.77,;-.35,-3.08,;-1.68,-3.85,;-3.02,-3.08,;-3.02,-1.54,;-1.68,-.77,;-.35,-1.54,;-1.68,-8.47,;-1.68,-10.01,)|
Molecular Formula
C38H59ClN6O2
Molecular Weight
667.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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