SID103904306

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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 DBXOMQJZSQLQED-UHFFFAOYSA-N
Smiles Nc1n[nH]c2nccc(c3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)c12
InChI
InChI=1S/C20H14F4N6O/c21-14-6-3-11(20(22,23)24)9-15(14)28-19(31)27-12-4-1-10(2-5-12)13-7-8-26-18-16(13)17(25)29-30-18/h1-9H,(H2,27,28,31)(H3,25,26,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14F4N6O
Molecular Weight 430.36
AlogP 3.67
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 108.72
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 2.4-7.9 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2.4-7.9 - - -

Cross References

Resources Reference
ChEMBL CHEMBL403402
PubChem 11690518
SureChEMBL SCHEMBL1703063
ZINC ZINC29129304
CONTENTS