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RO-4597014

CAT: 0804-HY-19494Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-19494Size:1 Each
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Description
RO-4597014 is a glucokinase inhibitor. RO-4597014 can be used in the study of diabetes[1].
CAS Number
710321-76-9
UNSPSC
12352005
Target
Glucokinase
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Metabolic Disease
Smiles
O[C@H](CO)C1=CN=C(NC([C@H](CC2CCCC2)C3=CC(Cl)=C(S(=O)(C)=O)C=C3)=O)C=N1
Molecular Formula
C21H26ClN3O5S
Molecular Weight
467.97
References & Citations
[1]Ren Y, et al. Glucokinase as an emerging anti-diabetes target and recent progress in the development of its agonists. J Enzyme Inhib Med Chem. 2022 Dec;37 (1) :606-615.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

RO-4597014
CAS Number710321-76-9
PubChem CID10073306
IUPAC Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]propanamide
Molecular FormulaC21H26ClN3O5S
Molecular Weight468.0
XLogP1.8
Topological Polar Surface Area138
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity698
SMILES
CS(=O)(=O)C1=C(C=C(C=C1)[C@@H](CC2CCCC2)C(=O)NC3=NC=C(N=C3)[C@@H](CO)O)Cl
InChI
InChI=1S/C21H26ClN3O5S/c1-31(29,30)19-7-6-14(9-16(19)22)15(8-13-4-2-3-5-13)21(28)25-20-11-23-17(10-24-20)18(27)12-26/h6-7,9-11,13,15,18,26-27H,2-5,8,12H2,1H3,(H,24,25,28)/t15-,18-/m1/s1
InChIKey
MGXHZTQMLYFNMR-CRAIPNDOSA-N
Chemical Structure
2D Structure
2D structure of RO-4597014
CAS: 710321-76-9
CID: 10073306
Formula: C21H26ClN3O5S
MW: 468.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight468.0
XLogP31.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass467.1281698
Monoisotopic Mass467.1281698
Topological Polar Surface Area138 Ų
Heavy Atom Count31
Formal Charge0
Complexity698
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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