5-(2-CHLORO-PHENYL)-1-(2,6-DICHLORO-PHENYL)-7-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 OYFILJIGXDGSAR-UHFFFAOYSA-N
Smiles Clc1ccccc1c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)C5CCNCC5
InChI
InChI=1S/C25H22Cl3N3O/c26-20-5-2-1-4-17(20)18-12-16(15-8-10-29-11-9-15)13-23-19(18)14-30-25(32)31(23)24-21(27)6-3-7-22(24)28/h1-7,12-13,15,29H,8-11,14H2,(H,30,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H22Cl3N3O
Molecular Weight 486.82
AlogP 6.15
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 32.0

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
- 0.9 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.9 - - -

Cross References

Resources Reference
ChEMBL CHEMBL96763
PubChem 23532793
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