Synonyms
Status
Molecule Category Free-form
ATC S01EC03
UNII 9JDX055TW1
EPA CompTox DTXSID7022960

Structure

InChI Key IAVUPMFITXYVAF-XPUUQOCRSA-N
Smiles CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChI
InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16N2O4S3
Molecular Weight 324.45
AlogP 0.61
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 106.33
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 19.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Lyase
- 0.18-52 0.043 0.1995-887 2-100
Enzyme
- 0.18-52 0.043 0.1995-887 2-100
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 4
- 65 - 11 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Anopheles gambiae
- - - 275 -
Astrosclera willeyana
- - - 280 -
Bos taurus
- - - 43-43 -
Brucella suis
- - - 21-923 -
Candida albicans
- - - 887-887 -
Chionodraco hamatus
- - - 39.1 -
Colwellia psychrerythraea
- - - 868 -
Enterobacter sp.
- - - 103 -
Helicobacter pylori
- - - 9-73 -
Homo sapiens
- 43-65 0.043 0.1995-500 -
Legionella pneumophila subsp. pneumophila str. Philadelphia 1
- - - 336 -
Leishmania chagasi
- - - 806 -
Leishmania donovani chagasi
- - - 410-806 -
Leptonychotes weddellii
- - - 5.7-5.7 -
Methanosarcina thermophila
- - - 410-410 -
Mus musculus
- - - 18-61 -
Mycobacterium tuberculosis
- - - 99-744 -
Mycobacterium tuberculosis H37Rv
- - - 137-744 -
Nostoc commune
- - - 67.4-67.4 -
Oryctolagus cuniculus
- - - - 68-100
Plasmodium falciparum
- - - 963 -
Porphyromonas gingivalis
- - - 685-685 -
Pseudoalteromonas haloplanktis
- - - 831-831 -
Rattus norvegicus
- - - 11 -
Saccharomyces cerevisiae
- - - 110 -
Salmonella enterica subsp. enterica serovar Typhimurium
- - - 445-607 -
Stylophora pistillata
- - - 18.1-113 -
Sulfurihydrogenibium yellowstonense
- - - 8-8 -
Thalassiosira weissflogii
- - - 49.6 -
Thiomicrospira crunogena XCL-2
- - - 7 -
Trypanosoma cruzi
- - - 92.9 -
Vibrio cholerae
- - - 6.3-87.3 -

Environmental Exposure

Countries
Croatia
Czech Republic
Germany
Romania
Serbia
Slovakia
Slovenia

Cross References

Resources Reference
ChEBI 4702
ChEMBL CHEMBL218490
DrugBank DB00869
DrugCentral 949
FDA SRS 9JDX055TW1
Human Metabolome Database HMDB0015007
Guide to Pharmacology 6810
KEGG C06969
PDB ETS
PubChem 5284549
SureChEMBL SCHEMBL24061
ZINC ZINC000001530621