METHYLADAMANTYLCETONE-1-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 KJYYVKYSBVQXBM-NVNXTCNLSA-N
Smiles C\C(=N\N=C(/N)\S)\C12CC3CC(CC(C3)C1)C2
InChI
InChI=1S/C13H21N3S/c1-8(15-16-12(14)17)13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-7H2,1H3,(H3,14,16,17)/b15-8-

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H21N3S
Molecular Weight 251.39
AlogP 2.96
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 89.54
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 17.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Trypanosoma brucei brucei
- 8380 - - -

Cross References

Resources Reference
ChEMBL CHEMBL162738
PubChem 5369229
CONTENTS