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LY3522348

CAT: 0013-GTR19235064-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19235064-02Size:10 mg
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Description
KHK-IN-3 (Example 1) is a ketohexokinase (KHK) inhibitor used to study fructose metabolism in diseases like NASH and diabetic kidney disease. It is applied in both in vitro enzymatic assays and in vivo models to investigate the pathological roles of fructose-induced metabolic pathways.
CAS Number
2568608-48-8
Smiles
C[C@@H]1N (C=2N=C (C=C (C (F) (F) F) N2) C3=CN (CC (=O) N4CCNCC4) N=C3) CC1
Molecular Formula
C18H22F3N7O
Molecular Weight
409.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Khk-IN-3
CAS Number2568608-48-8
PubChem CID155385439
IUPAC Name2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone
Molecular FormulaC18H22F3N7O
Molecular Weight409.4
XLogP1.1
Topological Polar Surface Area79.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity586
SMILES
C[C@H]1CCN1C2=NC(=CC(=N2)C(F)(F)F)C3=CN(N=C3)CC(=O)N4CCNCC4
InChI
InChI=1S/C18H22F3N7O/c1-12-2-5-28(12)17-24-14(8-15(25-17)18(19,20)21)13-9-23-27(10-13)11-16(29)26-6-3-22-4-7-26/h8-10,12,22H,2-7,11H2,1H3/t12-/m0/s1
InChIKey
HAUDFIFEGDNKJX-LBPRGKRZSA-N
Chemical Structure
2D Structure
2D structure of Khk-IN-3
CAS: 2568608-48-8
CID: 155385439
Formula: C18H22F3N7O
MW: 409.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.4
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass409.18379284
Monoisotopic Mass409.18379284
Topological Polar Surface Area79.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity586
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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