5-(2-CHLORO-4-FLUORO-PHENYL)-1-(2,6-DICHLORO-PHENYL)-7-(1-ISOPROPYL-PIPERIDIN-4-YL)-3,4-DIHYDRO-1H-QUINAZOLIN-2-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 KXNNHYBPDFMKQK-UHFFFAOYSA-N
Smiles CC(C)N1CCC(CC1)c2cc3N(C(=O)NCc3c(c2)c4ccc(F)cc4Cl)c5c(Cl)cccc5Cl
InChI
InChI=1S/C28H27Cl3FN3O/c1-16(2)34-10-8-17(9-11-34)18-12-21(20-7-6-19(32)14-25(20)31)22-15-33-28(36)35(26(22)13-18)27-23(29)4-3-5-24(27)30/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,33,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H27Cl3FN3O
Molecular Weight 546.89
AlogP 7.62
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 35.58
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 36.0

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
- 0.6 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.6 - - -

Cross References

Resources Reference
ChEMBL CHEMBL328242
PDB B45
PubChem 23532664
CONTENTS