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DC-PGKI

CAT: 0013-GTR19274210-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19274210-01Size:10 mg
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Description
DC-PGKI is an orally active ATP-competitive inhibitor of PGK1, with an IC50 of 0.16 μM and a Kd of 99.08 nM. It stabilizes PGK1 both in vitro and in vivo, inhibiting glycolytic activity and PGK1's kinase function. This inhibition induces the accumulation of NRF2 (nuclear factor erythroid 2-related factor 2, NFE2L2), which then translocates to the nucleus, binds to the proximal regions of IL-1β and IL-6 genes, and inhibits their LPS-induced expression. DC-PGKI is applicable for research in colitis.
CAS Number
2829198-49-2
Smiles
O=C (OCC) C1=NC=2C=C (Cl) C (Cl) =CC2N=C1N3CCN (C (=O) NC4=CC=C (C=C4) N5CCNCC5) CC3
Molecular Formula
C26H29Cl2N7O3
Molecular Weight
558.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ethyl 6,7-dichloro-3-[4-[(4-piperazin-1-ylphenyl)carbamoyl]piperazin-1-yl]quinoxaline-2-carboxylate
CAS Number2829198-49-2
PubChem CID178421160
IUPAC Nameethyl 6,7-dichloro-3-[4-[(4-piperazin-1-ylphenyl)carbamoyl]piperazin-1-yl]quinoxaline-2-carboxylate
Molecular FormulaC26H29Cl2N7O3
Molecular Weight558.5
XLogP3.6
Topological Polar Surface Area103
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity804
SMILES
CCOC(=O)C1=NC2=CC(=C(C=C2N=C1N3CCN(CC3)C(=O)NC4=CC=C(C=C4)N5CCNCC5)Cl)Cl
InChI
InChI=1S/C26H29Cl2N7O3/c1-2-38-25(36)23-24(32-22-16-20(28)19(27)15-21(22)31-23)34-11-13-35(14-12-34)26(37)30-17-3-5-18(6-4-17)33-9-7-29-8-10-33/h3-6,15-16,29H,2,7-14H2,1H3,(H,30,37)
InChIKey
VOMHLXVSFXLZDS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 6,7-dichloro-3-[4-[(4-piperazin-1-ylphenyl)carbamoyl]piperazin-1-yl]quinoxaline-2-carboxylate
CAS: 2829198-49-2
CID: 178421160
Formula: C26H29Cl2N7O3
MW: 558.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.5
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass557.1708932
Monoisotopic Mass557.1708932
Topological Polar Surface Area103 Ų
Heavy Atom Count38
Formal Charge0
Complexity804
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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