INDOLYLYLMALEIMIDE 2

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Synonyms
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key COCSQCRETSHJCO-UHFFFAOYSA-N
Smiles O=C1NC(=O)C2=C1c3cn(CCOCCOCCOCCn4cc2c5ccccc45)c6ccccc36
InChI
InChI=1S/C28H27N3O5/c32-27-25-21-17-30(23-7-3-1-5-19(21)23)9-11-34-13-15-36-16-14-35-12-10-31-18-22(26(25)28(33)29-27)20-6-2-4-8-24(20)31/h1-8,17-18H,9-16H2,(H,29,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H27N3O5
Molecular Weight 485.53
AlogP 2.99
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Polar Surface Area 83.72
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 36.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- 21.88 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 21.88 - - -

Cross References

Resources Reference
ChEMBL CHEMBL340259
PubChem 9935079
SureChEMBL SCHEMBL4341971
CONTENTS