Structure

InChI Key JZRWCGZRTZMZEH-UHFFFAOYSA-N
Smiles Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
InChI
InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17ClN4OS
Molecular Weight 300.81
AlogP 0.61
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 75.91
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 18.0
Assay Description Organism Bioactivity Reference
Inhibition of recombinant Homo sapiens (human) Hsp90 alpha ATPase activity assessed as inorganic phosphate release at 10 uM by malachite green colorimetric method Homo sapiens 40.0 %
Binding affinity to His8-tagged Lactococcus lactis ThiT expressed in Lactococcus lactis NZ9000 cells by intrinsic fluorescence titration assay Lactococcus lactis 0.122 nM
Binding affinity to Lactococcus lactis ThiT Gly129Ala mutant Lactococcus lactis 33.9 nM
Inhibition of human OCT1 expressed in HEK293 cells assessed as decrease in uptake of ASP+ after 2 mins by fluorescence assay Homo sapiens -1.5 %
Binding affinity to wild-type Lactococcus lactis MG1363 N-terminal His8-tagged ThiT expressed in Lactococcus lactis NZ9000 incubated for 10 secs measured over 15 secs by fluorescence spectrophotometric method Lactococcus lactis 0.122 nM
Binding affinity to Lactococcus lactis MG1363 N-terminal His8-tagged ThiT Trp34Ala mutant expressed in Lactococcus lactis NZ9000 incubated for 5 secs measured over 20 secs by fluorescence spectrophotometric method Lactococcus lactis 0.35 nM
Binding affinity to Lactococcus lactis MG1363 N-terminal His8-tagged ThiT Glu84Asp mutant expressed in Lactococcus lactis NZ9000 by isothermal calorimetric titration method Lactococcus lactis 2.21 nM
Binding affinity to Lactococcus lactis MG1363 N-terminal His8-tagged ThiT His125Asn mutant expressed in Lactococcus lactis NZ9000 by isothermal calorimetric titration method Lactococcus lactis 13.6 nM
Binding affinity to Lactococcus lactis MG1363 N-terminal His8-tagged ThiT His125Ala mutant expressed in Lactococcus lactis NZ9000 by isothermal calorimetric titration method Lactococcus lactis 14.9 nM

Cross References

Resources Reference
ChEBI 18385
ChEMBL CHEMBL1547
DrugBank DB00152
DrugCentral 2832
FDA SRS 4ABT0J945J
Human Metabolome Database HMDB0000235
Guide to Pharmacology 4629
KEGG C00378
PDB VIB
PharmGKB PA451652
PubChem 6042
SureChEMBL SCHEMBL10075
ZINC ZINC000000049153
ChEBI 33283
ChEMBL CHEMBL1588
FDA SRS X66NSO3N35
Guide to Pharmacology 4629
PubChem 6042
SureChEMBL SCHEMBL10074