METHOXYPROPIOPHENONE-4'-THIOSEMICARBAZONE

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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 RHQXDNOBAWELTR-RAXLEYEMSA-N
Smiles CC\C(=N\NC(=S)N)\c1ccc(OC)cc1
InChI
InChI=1S/C11H15N3OS/c1-3-10(13-14-11(12)16)8-4-6-9(15-2)7-5-8/h4-7H,3H2,1-2H3,(H3,12,14,16)/b13-10-

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15N3OS
Molecular Weight 237.32
AlogP 2.43
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 91.73
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 16.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Trypanosoma brucei brucei
- 132400 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297596
PubChem 60639574
CONTENTS