6-CHLORO-8-((4-METHYLPIPERAZIN-1-YL)METHYL)-2-(4-NITROPHENYL)-4H-CHROMEN-4-ONE

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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 KCMTZIRJDVAYMP-UHFFFAOYSA-N
Smiles CN1CCN(Cc2cc(Cl)cc3C(=O)C=C(Oc23)c4ccc(cc4)[N+](=O)[O-])CC1
InChI
InChI=1S/C21H20ClN3O4/c1-23-6-8-24(9-7-23)13-15-10-16(22)11-18-19(26)12-20(29-21(15)18)14-2-4-17(5-3-14)25(27)28/h2-5,10-12H,6-9,13H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20ClN3O4
Molecular Weight 413.85
AlogP 3.73
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 78.59
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- 6220 - - -
Other cytosolic protein
- 6220 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1760-6220 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234637
PubChem 66561425
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