N-(4-PHENOXYPHENYLCARBAMOTHIOYL)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 BSIDDQFFIIYKEX-UHFFFAOYSA-N
Smiles O=C(NC(=S)Nc1ccc(Oc2ccccc2)cc1)c3ccccc3
InChI
InChI=1S/C20H16N2O2S/c23-19(15-7-3-1-4-8-15)22-20(25)21-16-11-13-18(14-12-16)24-17-9-5-2-6-10-17/h1-14H,(H2,21,22,23,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H16N2O2S
Molecular Weight 348.42
AlogP 5.33
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 82.45
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S33 family
- 2100 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2100 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236327
PubChem 4317679
SureChEMBL SCHEMBL11106469
ZINC ZINC02574836
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