5-(2-CHLOROPHENYL)-1-(2,6-DICHLOROPHENYL)-7-METHOXY-3,4-DIHYDROQUINAZOLIN-2(1H)-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 ITPHWFJOXJNDMV-UHFFFAOYSA-N
Smiles COc1cc2N(C(=O)NCc2c(c1)c3ccccc3Cl)c4c(Cl)cccc4Cl
InChI
InChI=1S/C21H15Cl3N2O2/c1-28-12-9-14(13-5-2-3-6-16(13)22)15-11-25-21(27)26(19(15)10-12)20-17(23)7-4-8-18(20)24/h2-10H,11H2,1H3,(H,25,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H15Cl3N2O2
Molecular Weight 433.72
AlogP 5.98
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 41.57
Molecular species NEUTRAL
Aromatic Rings 3.0
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 MAPK family CMGC protein kinase p38 subfamily
- 6 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 6 - - -

Cross References

Resources Reference
ChEMBL CHEMBL96632
PubChem 22648169
SureChEMBL SCHEMBL6669680
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