(S)-6-CHLORO-N2-(1-PHENYLETHYL)-N4-PROPYL-1,3,5-TRIAZINE-2,4-DIAMINE

/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 ZSQLEOZGSVEBCP-JTQLQIEISA-N
Smiles CCCNc1nc(Cl)nc(N[C@@H](C)c2ccccc2)n1
InChI
InChI=1S/C14H18ClN5/c1-3-9-16-13-18-12(15)19-14(20-13)17-10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H2,16,17,18,19,20)/t10-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18ClN5
Molecular Weight 291.78
AlogP 4.29
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 62.73
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Echinochloa crus-galli var. formosensis
- 15135.61 - - -
Oryza sativa
- 32359.37 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2271667
PubChem 76323378
CONTENTS