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Ninerafaxstat trihydrochloride

CAT: 0957-E1823-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0957-E1823-25mgSize:25 mg
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CAS Number
2311824-72-1
Synonyms
MB-1018972 trihydrochloride, IMB-101 trihydrochloride
Target
Mitochondrial Metabolism
Applications
Metabolism
Molecular Formula
C22H29N3O5.3ClH
Additionnal Information
Ninerafaxstat trihydrochloride (MB-1018972 trihydrochloride, IMB-101 trihydrochloride) acts as a competitive inhibitor of 3-ketoacyl-CoA thiolase (3-KAT) to partially suppress fatty acid oxidation. It is an orally active cardiac mitochondrial drug that restores myocardial energy homeostasis. Ninerafaxstat trihydrochloride regulates myocardial substrate utilization and improves cardiac efficiency. Ninerafaxstat trihydrochloride is also used in research of cardiovascular diseases.

Chemical Information

Ninerafaxstat trihydrochloride
CAS Number2311824-72-1
PubChem CID155801579
IUPAC Name2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethyl pyridine-3-carboxylate;trihydrochloride
Molecular FormulaC22H32Cl3N3O5
Molecular Weight524.9
Topological Polar Surface Area73.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count33
Formal Charge0
Complexity515
SMILES
COC1=C(C(=C(C=C1)CN2CCN(CC2)CCOC(=O)C3=CN=CC=C3)OC)OC.Cl.Cl.Cl
InChI
InChI=1S/C22H29N3O5.3ClH/c1-27-19-7-6-18(20(28-2)21(19)29-3)16-25-11-9-24(10-12-25)13-14-30-22(26)17-5-4-8-23-15-17;;;/h4-8,15H,9-14,16H2,1-3H3;3*1H
InChIKey
XDBODYSZDLGFRQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ninerafaxstat trihydrochloride
CAS: 2311824-72-1
CID: 155801579
Formula: C22H32Cl3N3O5
MW: 524.9
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight524.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass523.140754
Monoisotopic Mass523.140754
Topological Polar Surface Area73.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity515
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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