N-(TERT-BUTYLCARBAMOTHIOYL)BENZAMIDE

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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 IAHAXKLLYOLNNP-UHFFFAOYSA-N
Smiles CC(C)(C)NC(=S)NC(=O)c1ccccc1
InChI
InChI=1S/C12H16N2OS/c1-12(2,3)14-11(16)13-10(15)9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,13,14,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16N2OS
Molecular Weight 236.33
AlogP 2.84
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 73.22
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 16.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S33 family
- 1580 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1580 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236328
SureChEMBL SCHEMBL11427665
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