N-ACETYL-N'-ADAMANTYL THIOUREA

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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 GTIFTXDMWDSONZ-UHFFFAOYSA-N
Smiles CC(=O)NC(=S)NC12CC3CC(CC(C3)C1)C2
InChI
InChI=1S/C13H20N2OS/c1-8(16)14-12(17)15-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-7H2,1H3,(H2,14,15,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20N2OS
Molecular Weight 252.38
AlogP 2.39
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 73.22
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 17.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S33 family
- 1120 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1120 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236346
PubChem 4475206
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