CHIR-98014   Click here for help

GtoPdb Ligand ID: 8016

Synonyms: CHIR 98014 | CHIR98014
Compound class: Synthetic organic
Comment: CHIR-98014 is a potent ATP-competitive inhibitor of glycogen synthase kinase-3α (GSK-3α) and GSK-3β [5].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 149.19
Molecular weight 485.09
XLogP 4.78
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(c(c1)Cl)c1nc(NCCNc2ccc(c(n2)N)[N+](=O)[O-])ncc1n1cncc1
Isomeric SMILES Clc1ccc(c(c1)Cl)c1nc(NCCNc2ccc(c(n2)N)[N+](=O)[O-])ncc1n1cncc1
InChI InChI=1S/C20H17Cl2N9O2/c21-12-1-2-13(14(22)9-12)18-16(30-8-7-24-11-30)10-27-20(29-18)26-6-5-25-17-4-3-15(31(32)33)19(23)28-17/h1-4,7-11H,5-6H2,(H3,23,25,28)(H,26,27,29)
InChI Key MDZCSIDIPDZWKL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-N-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
Synonyms Click here for help
CHIR 98014 | CHIR98014
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9687681
Reactome Reaction Reactome logo R-HSA-9687724
Other databases
CAS Registry No. 252935-94-7
ChEMBL Ligand CHEMBL3185148
GtoPdb PubChem SID 249565696
PubChem CID 53396311
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Tocris
CHIR 98014
Cat. No. 6695