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ACAT-IN-8

CAT: 0804-HY-139025Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-139025Size:1 Each
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Description
ACAT-IN-8 (example 206) is an acyl-Coenzyme A:cholesterol acyltransferase (ACAT) inhibitor. ACAT-IN-8 inhibits NF-κB mediated transcription[1].
CAS Number
199984-35-5
UNSPSC
12352005
Target
Acyltransferase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/acat-in-8.html
Solubility
10 mM in DMSO
Smiles
O=S(OC1=C(C(C)C)C=C(NC([C@H](N)C)=O)C=C1C(C)C)(NC(CC2=C(C(C)C)C=C(C(C)C)C=C2C(C)C)=O)=O
Molecular Formula
C32H49N3O5S
Molecular Weight
587.81
References & Citations
[1]Joseph Anthony Cornicelli, et al. Sulfonylaminocarbonyl derivatives for the treatment of nuclear factor-kappa B mediated diseases and disorders. EP1236468A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Acat-IN-8
CAS Number199984-35-5
PubChem CID70131839
IUPAC Name[4-[[(2R)-2-aminopropanoyl]amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
Molecular FormulaC32H49N3O5S
Molecular Weight587.8
XLogP6.9
Topological Polar Surface Area136
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count41
Formal Charge0
Complexity923
SMILES
C[C@H](C(=O)NC1=CC(=C(C(=C1)C(C)C)OS(=O)(=O)NC(=O)CC2=C(C=C(C=C2C(C)C)C(C)C)C(C)C)C(C)C)N
InChI
InChI=1S/C32H49N3O5S/c1-17(2)23-12-25(18(3)4)29(26(13-23)19(5)6)16-30(36)35-41(38,39)40-31-27(20(7)8)14-24(15-28(31)21(9)10)34-32(37)22(11)33/h12-15,17-22H,16,33H2,1-11H3,(H,34,37)(H,35,36)/t22-/m1/s1
InChIKey
OONGEPAWWNZIAT-JOCHJYFZSA-N
Chemical Structure
2D Structure
2D structure of Acat-IN-8
CAS: 199984-35-5
CID: 70131839
Formula: C32H49N3O5S
MW: 587.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight587.8
XLogP36.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass587.33929285
Monoisotopic Mass587.33929285
Topological Polar Surface Area136 Ų
Heavy Atom Count41
Formal Charge0
Complexity923
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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