Synonyms
Status
Molecule Category Free-form
ATC P02CE01
UNII 2880D3468G
EPA CompTox DTXSID4023206

Structure

InChI Key HLFSDGLLUJUHTE-SNVBAGLBSA-N
Smiles c1ccc([C@H]2CN3CCSC3=N2)cc1
InChI
InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12N2S
Molecular Weight 204.3
AlogP 2.15
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 15.6
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 14.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme
- - - - 40
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 40-70
Nippostrongylus brasiliensis
210 - - - -
Rattus norvegicus
- - - - 0-2

Environmental Exposure

Countries
Croatia
Czech Republic
Hungary
Romania
Serbia
Slovenia

Cross References

Resources Reference
ChEBI 6432
ChEMBL CHEMBL1454
DrugBank DB00848
DrugCentral 1561
FDA SRS 2880D3468G
Human Metabolome Database HMDB0014986
Guide to Pharmacology 7210
KEGG C07070
PharmGKB PA450205
PubChem 26879
SureChEMBL SCHEMBL19227
ZINC ZINC000000119839