METHYL 1-(2,6-DICHLOROPHENYL)-2-OXO-5-PHENYL-1,2,3,4-TETRAHYDROQUINAZOLINE-7-CARBOXYLATE

/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 OHNWAUSLBMNJIX-UHFFFAOYSA-N
Smiles COC(=O)c1cc2N(C(=O)NCc2c(c1)c3ccccc3)c4c(Cl)cccc4Cl
InChI
InChI=1S/C22H16Cl2N2O3/c1-29-21(27)14-10-15(13-6-3-2-4-7-13)16-12-25-22(28)26(19(16)11-14)20-17(23)8-5-9-18(20)24/h2-11H,12H2,1H3,(H,25,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H16Cl2N2O3
Molecular Weight 427.28
AlogP 5.18
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 58.64
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

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
- 29.99 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 29.99 - - -

Cross References

Resources Reference
ChEMBL CHEMBL421194
PubChem 44327730
CONTENTS