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Ninerafaxstat trihydrochloride

CAT: 0013-GTR19166774-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19166774-01Size:1 mg
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Description
Ninerafaxstat trihydrochloride is a research compound that reprograms cellular metabolism by shifting energy production from fatty acid oxidation to glucose oxidation. This enhancement of mitochondrial respiration and suppression of fatty acid metabolism has been shown to inhibit cancer cell proliferation in experimental models.
CAS Number
2311824-72-1
Product Name Alternative
Ninerafaxstat, Ninerafaxstat Trihydrochloride, Ninerafaxstat trihydrochloride, Ninerafaxstat trihydrochloride (2254741-41-6 Free base)
Field of Research
Metabolism Research
Purity
99.59% (May vary between batches)
Solubility
DMSO:82.92 mg/mL (157.98 mM)
Smiles
Cl.Cl.Cl.COc1ccc (CN2CCN (CCOC (=O) c3cccnc3) CC2) c (OC) c1OC
Molecular Formula
C22H32Cl3N3O5
Molecular Weight
524.87
Storage Conditions
-20°C
Notes
For research use only.

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
Loading 3D structure...
View on PubChemRaw 3D data
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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