LY-2090314

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Synonyms
Status
Molecule Category Free-form
UNII 822M3GYM67
EPA CompTox DTXSID90209085

Structure

InChI Key HRJWTAWVFDCTGO-UHFFFAOYSA-N
Smiles O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2
InChI
InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H25FN6O3
Molecular Weight 512.55
AlogP 3.42
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 91.95
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 38.0

Pharmacology

Mechanism of Action Action Reference
Glycogen synthase kinase-3 alpha inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- 420 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- 0.7-1.5 - - 97-99
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.7-420 - - 97-99

Target Conservation

Protein: Glycogen synthase kinase-3 alpha
Description: Glycogen synthase kinase-3 alpha
Organism : Homo sapiens
P49840 ENSG00000105723
Protein: Glycogen synthase kinase-3 beta
Description: Glycogen synthase kinase-3 beta
Organism : Homo sapiens
P49841 ENSG00000082701

Cross References

Resources Reference
ChEBI 167661
ChEMBL CHEMBL362558
DrugBank DB11913
FDA SRS 822M3GYM67
Guide to Pharmacology 7958
PubChem 10029385
SureChEMBL SCHEMBL633455
ZINC ZINC000003817327
CONTENTS