6-CHLORO-2-(4-NITROPHENYL)-8-(PIPERAZIN-1-YLMETHYL)-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 IUQHAUWGYWQSNY-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(cc1)C2=CC(=O)c3cc(Cl)cc(CN4CCNCC4)c3O2
InChI
InChI=1S/C20H18ClN3O4/c21-15-9-14(12-23-7-5-22-6-8-23)20-17(10-15)18(25)11-19(28-20)13-1-3-16(4-2-13)24(26)27/h1-4,9-11,22H,5-8,12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18ClN3O4
Molecular Weight 399.83
AlogP 3.19
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 87.39
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 28.0

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
- 4840 - - -
Other cytosolic protein
- 4840 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 243-4840 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234608
PubChem 76322423
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