SID103904305

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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 UUVMNPKFPGJBNX-UHFFFAOYSA-N
Smiles Cn1nc(N)c2c(cncc12)c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3
InChI
InChI=1S/C20H17ClN6O/c1-27-17-11-23-10-16(18(17)19(22)26-27)12-5-7-14(8-6-12)24-20(28)25-15-4-2-3-13(21)9-15/h2-11H,1H3,(H2,22,26)(H2,24,25,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17ClN6O
Molecular Weight 392.84
AlogP 3.2
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
- 1.5-8.8 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.5-8.8 - - -

Cross References

Resources Reference
ChEMBL CHEMBL404366
PubChem 11710909
SureChEMBL SCHEMBL1702879
ZINC ZINC29129976
CONTENTS