1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-(PIPERIDIN-4-YL)-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 NEQVXWUMTYNMHH-UHFFFAOYSA-N
Smiles Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)C5CCNCC5
InChI
InChI=1S/C25H21Cl2F2N3O/c26-20-2-1-3-21(27)24(20)32-23-11-15(14-6-8-30-9-7-14)10-18(19(23)13-31-25(32)33)17-5-4-16(28)12-22(17)29/h1-5,10-12,14,30H,6-9,13H2,(H,31,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H21Cl2F2N3O
Molecular Weight 488.36
AlogP 5.9
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 44.37
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 33.0

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
- 0.2 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.2 - - -

Cross References

Resources Reference
ChEMBL CHEMBL319556
PubChem 23532567
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