3-METHYL-9-METHOXY-5-(4-CHLOROPHENYL)-2-(2-METHOXYPHENYL)-PYRIMIDO[4,5-C]-QUINOLIN-1(2H)-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 PZTWPEZYMXXKMC-UHFFFAOYSA-N
Smiles COc1ccc2nc(c3ccc(Cl)cc3)c4N=C(C)N(C(=O)c4c2c1)c5ccccc5OC
InChI
InChI=1S/C26H20ClN3O3/c1-15-28-25-23(26(31)30(15)21-6-4-5-7-22(21)33-3)19-14-18(32-2)12-13-20(19)29-24(25)16-8-10-17(27)11-9-16/h4-14H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H20ClN3O3
Molecular Weight 457.91
AlogP 5.38
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 64.02
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Structural protein
- - - - 79.79
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5000-15350 - - 79.79

Cross References

Resources Reference
ChEMBL CHEMBL2297314
PubChem 71816556
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