5-(2-CHLORO-4-FLUORO-PHENYL)-1-(2,6-DICHLORO-PHENYL)-7-(PIPERIDIN-4-YLOXY)-3,4-DIHYDRO-1H-QUINAZOLIN-2-ONE

/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 PAIUNIRTUIJSDU-UHFFFAOYSA-N
Smiles Fc1ccc(c(Cl)c1)c2cc(OC3CCNCC3)cc4N(C(=O)NCc24)c5c(Cl)cccc5Cl
InChI
InChI=1S/C25H21Cl3FN3O2/c26-20-2-1-3-21(27)24(20)32-23-12-16(34-15-6-8-30-9-7-15)11-18(19(23)13-31-25(32)33)17-5-4-14(29)10-22(17)28/h1-5,10-12,15,30H,6-9,13H2,(H,31,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H21Cl3FN3O2
Molecular Weight 520.81
AlogP 5.76
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 53.6
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 34.0

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
- 0.1 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.1 - - -

Cross References

Resources Reference
ChEMBL CHEMBL327959
PubChem 44327477
CONTENTS