(6-(AMINOMETHYL)-5-(2,4-DICHLOROPHENYL)-7-METHYLIMIDAZO[1,2-A]PYRIMIDIN-2-YL)(MORPHOLINO)METHANONE

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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 MNRQGIJBOGTUFQ-UHFFFAOYSA-N
Smiles Cc1nc2nc(cn2c(c1CN)c3ccc(Cl)cc3Cl)C(=O)N4CCOCC4
InChI
InChI=1S/C19H19Cl2N5O2/c1-11-14(9-22)17(13-3-2-12(20)8-15(13)21)26-10-16(24-19(26)23-11)18(27)25-4-6-28-7-5-25/h2-3,8,10H,4-7,9,22H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H19Cl2N5O2
Molecular Weight 420.29
AlogP 2.38
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 85.75
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- - - 2.2 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 2.2 -

Cross References

Resources Reference
ChEMBL CHEMBL1214943
PDB 6A5
PubChem 11546261
SureChEMBL SCHEMBL1408062
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