7-(1-TERT-BUTYL-PIPERIDIN-4-YL)-5-(2-CHLORO-4-FLUORO-PHENYL)-1-(2,6-DICHLORO-PHENYL)-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 AHJFYTIHDCIFFZ-UHFFFAOYSA-N
Smiles CC(C)(C)N1CCC(CC1)c2cc3N(C(=O)NCc3c(c2)c4ccc(F)cc4Cl)c5c(Cl)cccc5Cl
InChI
InChI=1S/C29H29Cl3FN3O/c1-29(2,3)35-11-9-17(10-12-35)18-13-21(20-8-7-19(33)15-25(20)32)22-16-34-28(37)36(26(22)14-18)27-23(30)5-4-6-24(27)31/h4-8,13-15,17H,9-12,16H2,1-3H3,(H,34,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H29Cl3FN3O
Molecular Weight 560.92
AlogP 7.82
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 35.58
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 37.0

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 CHEMBL316604
PubChem 9829283
SureChEMBL SCHEMBL3305280
CONTENTS