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AR453588 (hydrochloride)

CAT: 0804-HY-133127ASize: 1 EachDry Ice: NoHazardous: No
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Description
AR453588 hydrochloride is a potent and orally bioavailable anti-diabetic glucokinase activator, with an EC50 of 42 nM. AR453588 hydrochloride shows anti-hyperglycemic activity[1].
CAS Number
1065606-97-4
UNSPSC
12352005
Target
Glucokinase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/ar453588-hydrochloride.html
Solubility
10 mM in DMSO
Smiles
CC(N1CCC(C2=NSC(NC3=NC=C(SC4=NC=CC=C4)C=C3OC5=CC=CN=C5C)=N2)CC1)=O.[H]Cl
Molecular Formula
C25H26ClN7O2S2
Molecular Weight
556.10
References & Citations
[1]Hinklin RJ, et al. Discovery and preclinical development of AR453588 as an anti-diabetic glucokinase activator. Bioorg Med Chem. 2020 Jan 1;28 (1) :115232.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

AR453588 hydrochloride
CAS Number1065606-97-4
PubChem CID67488085
IUPAC Name1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone;hydrochloride
Molecular FormulaC25H26ClN7O2S2
Molecular Weight556.1
Topological Polar Surface Area160
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity714
SMILES
CC1=C(C=CC=N1)OC2=C(N=CC(=C2)SC3=CC=CC=N3)NC4=NC(=NS4)C5CCN(CC5)C(=O)C.Cl
InChI
InChI=1S/C25H25N7O2S2.ClH/c1-16-20(6-5-11-26-16)34-21-14-19(35-22-7-3-4-10-27-22)15-28-24(21)30-25-29-23(31-36-25)18-8-12-32(13-9-18)17(2)33;/h3-7,10-11,14-15,18H,8-9,12-13H2,1-2H3,(H,28,29,30,31);1H
InChIKey
DVXDJNBGXCILIU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AR453588 hydrochloride
CAS: 1065606-97-4
CID: 67488085
Formula: C25H26ClN7O2S2
MW: 556.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight556.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass555.1277931
Monoisotopic Mass555.1277931
Topological Polar Surface Area160 Ų
Heavy Atom Count37
Formal Charge0
Complexity714
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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