3-[1-(3-IMIDAZOL-1-YL-PROPYL)-1H-INDOL-3-YL]-4-PHENYLAMINO-PYRROLE-2,5-DIONE

/static/temp/default.svg Search structure
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 KIWODJBCHRADND-UHFFFAOYSA-N
Smiles O=C1NC(=O)C(=C1Nc2ccccc2)c3cn(CCCn4ccnc4)c5ccccc35
InChI
InChI=1S/C24H21N5O2/c30-23-21(22(24(31)27-23)26-17-7-2-1-3-8-17)19-15-29(20-10-5-4-9-18(19)20)13-6-12-28-14-11-25-16-28/h1-5,7-11,14-16H,6,12-13H2,(H2,26,27,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H21N5O2
Molecular Weight 411.46
AlogP 2.48
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 80.95
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 AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- 5-5.01 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5-5.01 - - -

Cross References

Resources Reference
ChEMBL CHEMBL366266
PubChem 6419755
SureChEMBL SCHEMBL7841474
CONTENTS