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CBM-301940

CAT: 0804-HY-125748-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-125748-01Size:5 mg
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Description
CBM-301940 (compound 5) is an orally active malonate CoA decarboxylase (MCD) inhibitor with IC50 value of 23 nM. CBM-301940 can be used in the study of cardiovascular diseases[1].
CAS Number
902146-11-6
UNSPSC
12352005
Target
Malonyl-CoA Decarboxylase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Neuroscience-Neuromodulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/cbm-301940.html
Purity
99.80
Solubility
10 mM in DMSO
Smiles
CC(NC(C1=NOC(C(C(F)(F)F)(O)C(F)(F)F)C1)=O)CC(OC(C)(C)C)=O
Molecular Formula
C15H20F6N2O5
Molecular Weight
422.32
References & Citations
[1]Cheng JF, et al. Discovery of potent and orally available malonyl-CoA decarboxylase inhibitors as cardioprotective agents. J Med Chem. 2006 Jul 13;49 (14) :4055-8. doi: 10.1021/jm0605029. PMID: 16821767.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Tert-butyl 3-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydroisoxazole-3-carboxamido)butanoate
CAS Number902146-11-6
PubChem CID10387489
IUPAC Nametert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate
Molecular FormulaC15H20F6N2O5
Molecular Weight422.32
XLogP2.2
Topological Polar Surface Area97.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity624
SMILES
CC(CC(=O)OC(C)(C)C)NC(=O)C1=NOC(C1)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C15H20F6N2O5/c1-7(5-10(24)27-12(2,3)4)22-11(25)8-6-9(28-23-8)13(26,14(16,17)18)15(19,20)21/h7,9,26H,5-6H2,1-4H3,(H,22,25)
InChIKey
SBPVPWWNQIKSKL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tert-butyl 3-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydroisoxazole-3-carboxamido)butanoate
CAS: 902146-11-6
CID: 10387489
Formula: C15H20F6N2O5
MW: 422.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.32
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass422.12764072
Monoisotopic Mass422.12764072
Topological Polar Surface Area97.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity624
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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