5-AMINOMETHYL-6-(2,4-DICHLORO-PHENYL)-2-(3,5-DIMETHOXY-PHENYL)-PYRIMIDIN-4-YLAMINE

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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 RCJFINNFYUNFGH-UHFFFAOYSA-N
Smiles COc1cc(OC)cc(c1)c2nc(N)c(CN)c(n2)c3ccc(Cl)cc3Cl
InChI
InChI=1S/C19H18Cl2N4O2/c1-26-12-5-10(6-13(8-12)27-2)19-24-17(15(9-22)18(23)25-19)14-4-3-11(20)7-16(14)21/h3-8H,9,22H2,1-2H3,(H2,23,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18Cl2N4O2
Molecular Weight 405.28
AlogP 3.81
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 96.28
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- 0.1 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.1 - - -

Cross References

Resources Reference
ChEMBL CHEMBL34062
PDB 5AP
PubChem 448436
SureChEMBL SCHEMBL1835830
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