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 MRGBEMMYRJXTDM-UHFFFAOYSA-N
Smiles CC(C)(C)OC(=O)NCC(=O)Nc1nccs1
InChI
InChI=1S/C10H15N3O3S/c1-10(2,3)16-9(15)12-6-7(14)13-8-11-4-5-17-8/h4-5H,6H2,1-3H3,(H,12,15)(H,11,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H15N3O3S
Molecular Weight 257.31
AlogP 0.58
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 108.56
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 17.0
Assay Description Organism Bioactivity Reference
Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum assessed as inhibition of [3H]hypoxanthine incorporation incubated for 20 to 24 hr prior to [3H]hypoxanthine addition measured after 24 grs by microbeta scintillation counting Plasmodium falciparum 22450.0 nM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum assessed as inhibition of [3H]hypoxanthine incorporation incubated for 20 to 24 hr prior to [3H]hypoxanthine addition measured after 24 grs by microbeta scintillation counting Plasmodium falciparum 17520.0 nM
Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum assessed as inhibition of [3H]hypoxanthine incorporation incubated for 20 to 24 hr prior to [3H]hypoxanthine addition measured after 24 grs by microbeta scintillation counting Plasmodium falciparum 21320.0 nM Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum assessed as inhibition of [3H]hypoxanthine incorporation incubated for 20 to 24 hr prior to [3H]hypoxanthine addition measured after 24 grs by microbeta scintillation counting Plasmodium falciparum 14310.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2261388
PubChem 25239137