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

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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 QDWNIMWOSOMTIX-VIFPVBQESA-N
Smiles CCNc1nc(Cl)nc(N[C@@H](C)c2ccccc2)n1
InChI
InChI=1S/C13H16ClN5/c1-3-15-12-17-11(14)18-13(19-12)16-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H2,15,16,17,18,19)/t9-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16ClN5
Molecular Weight 277.75
AlogP 3.77
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 62.73
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Echinochloa crus-galli var. formosensis
- 17.38-30902.95 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2271668
PubChem 184138
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