[2-(4-BUTYL-4H-[1,2,4]TRIAZOL-3-YLSULFAMOYL)-4-CARBAMOYL-5-CHLORO-PHENYLSULFANYL]-ACETIC ACID

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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 INQOHFWIGIKROH-UHFFFAOYSA-N
Smiles CCCCn1cnnc1NS(=O)(=O)c2cc(C(=O)N)c(Cl)cc2SCC(=O)O
InChI
InChI=1S/C15H18ClN5O5S2/c1-2-3-4-21-8-18-19-15(21)20-28(25,26)12-5-9(14(17)24)10(16)6-11(12)27-7-13(22)23/h5-6,8H,2-4,7H2,1H3,(H2,17,24)(H,19,20)(H,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18ClN5O5S2
Molecular Weight 447.92
AlogP 1.45
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 190.95
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 416870 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- 416870 - - -

Cross References

Resources Reference
ChEMBL CHEMBL341232
PubChem 515039
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