1-(2,6-DICHLORO-PHENYL)-5-(2,4-DIFLUORO-PHENYL)-7-(PIPERAZINE-1-CARBONYL)-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 FBUWJQYMBWYMNV-UHFFFAOYSA-N
Smiles Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)C(=O)N5CCNCC5
InChI
InChI=1S/C25H20Cl2F2N4O2/c26-19-2-1-3-20(27)23(19)33-22-11-14(24(34)32-8-6-30-7-9-32)10-17(18(22)13-31-25(33)35)16-5-4-15(28)12-21(16)29/h1-5,10-12,30H,6-9,13H2,(H,31,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H20Cl2F2N4O2
Molecular Weight 517.35
AlogP 4.58
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 64.67
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

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
- 2.4 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2.4 - - -

Cross References

Resources Reference
ChEMBL CHEMBL327217
PubChem 44327255
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