ACETONAPHTHONE-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 PMXAAMWMXCVPGX-DHDCSXOGSA-N
Smiles C\C(=N\NC(=S)N)\c1ccc2ccccc2c1
InChI
InChI=1S/C13H13N3S/c1-9(15-16-13(14)17)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3,(H3,14,16,17)/b15-9-

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H13N3S
Molecular Weight 243.33
AlogP 2.69
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 82.5
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Trypanosoma brucei brucei
- 9620 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1974077
PubChem 5418163
ZINC ZINC05503009
CONTENTS