5-(2-CHLORO-4-FLUORO-PHENYL)-7-[1-(1-CYCLOPROPYL-ETHYL)-PIPERIDIN-4-YL]-1-(2,6-DICHLORO-PHENYL)-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 PMTDZISTUJQDHS-UHFFFAOYSA-N
Smiles CC(C1CC1)N2CCC(CC2)c3cc4N(C(=O)NCc4c(c3)c5ccc(F)cc5Cl)c6c(Cl)cccc6Cl
InChI
InChI=1S/C30H29Cl3FN3O/c1-17(18-5-6-18)36-11-9-19(10-12-36)20-13-23(22-8-7-21(34)15-27(22)33)24-16-35-30(38)37(28(24)14-20)29-25(31)3-2-4-26(29)32/h2-4,7-8,13-15,17-19H,5-6,9-12,16H2,1H3,(H,35,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H29Cl3FN3O
Molecular Weight 572.93
AlogP 8.09
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 35.58
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 38.0

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
- 0.3 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.3 - - -

Cross References

Resources Reference
ChEMBL CHEMBL318934
PubChem 44327214
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