5-(2-CHLORO-PHENYL)-1-(2,6-DICHLORO-PHENYL)-7-PIPERAZIN-1-YLMETHYL-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 BUMVPZCWXPLQDF-UHFFFAOYSA-N
Smiles Clc1ccccc1c2cc(CN3CCNCC3)cc4N(C(=O)NCc24)c5c(Cl)cccc5Cl
InChI
InChI=1S/C25H23Cl3N4O/c26-20-5-2-1-4-17(20)18-12-16(15-31-10-8-29-9-11-31)13-23-19(18)14-30-25(33)32(23)24-21(27)6-3-7-22(24)28/h1-7,12-13,29H,8-11,14-15H2,(H,30,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H23Cl3N4O
Molecular Weight 501.84
AlogP 5.49
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 47.61
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 33.0

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
- 0.1 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.1 - - -

Cross References

Resources Reference
ChEMBL CHEMBL97227
PubChem 44327474
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