2-(4-(BUT-2-YNYLOXY)PHENYLSULFONAMIDO)-N-HYDROXYPROPANAMIDE

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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 FNRFZJFDQHKMHF-UHFFFAOYSA-N
Smiles CC#CCOc1ccc(cc1)S(=O)(=O)NC(C)C(=O)NO
InChI
InChI=1S/C13H16N2O5S/c1-3-4-9-20-11-5-7-12(8-6-11)21(18,19)15-10(2)13(16)14-17/h5-8,10,15,17H,9H2,1-2H3,(H,14,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16N2O5S
Molecular Weight 312.34
AlogP 1.22
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 113.11
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MAM clan Metallo protease M12B subfamily
- 4 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234777
PubChem 9944588
SureChEMBL SCHEMBL3938273
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