CARVONE-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 LAOALZFUXNCQTI-JLHYYAGUSA-N
Smiles CC(=C)C1CC=C(C)\C(=N\NC(=S)N)\C1
InChI
InChI=1S/C11H17N3S/c1-7(2)9-5-4-8(3)10(6-9)13-14-11(12)15/h4,9H,1,5-6H2,2-3H3,(H3,12,14,15)/b13-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H17N3S
Molecular Weight 223.34
AlogP 2.71
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 0.0
Heavy Atoms 15.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Trypanosoma brucei brucei
- 39710 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297580
PubChem 6378256
CONTENTS