SID103904339

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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 GEGCXGMFUYJULA-UHFFFAOYSA-N
Smiles Cc1cccc(NC(=O)Nc2ccc(cc2)c3cncc4c3c(N)nn4C)c1
InChI
InChI=1S/C21H20N6O/c1-13-4-3-5-16(10-13)25-21(28)24-15-8-6-14(7-9-15)17-11-23-12-18-19(17)20(22)26-27(18)2/h3-12H,1-2H3,(H2,22,26)(H2,24,25,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20N6O
Molecular Weight 372.42
AlogP 3.02
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 97.86
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 1.8-4.6 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.8-4.6 - - -

Cross References

Resources Reference
ChEMBL CHEMBL404367
PubChem 11588815
SureChEMBL SCHEMBL1702898
CONTENTS