3-(1H-INDOL-3-YL)-4-(3-TRIFLUOROMETHYL-PHENYLAMINO)-PYRROLE-2,5-DIONE

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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 XFYWEUWLOVVBSJ-UHFFFAOYSA-N
Smiles FC(F)(F)c1cccc(NC2=C(C(=O)NC2=O)c3c[nH]c4ccccc34)c1
InChI
InChI=1S/C19H12F3N3O2/c20-19(21,22)10-4-3-5-11(8-10)24-16-15(17(26)25-18(16)27)13-9-23-14-7-2-1-6-12(13)14/h1-9,23H,(H2,24,25,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H12F3N3O2
Molecular Weight 371.31
AlogP 3.41
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 73.99
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

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
- 1450-1479.11 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1450-1479.11 - - -

Cross References

Resources Reference
ChEMBL CHEMBL424809
SureChEMBL SCHEMBL7841254
CONTENTS