MELARSOPROL

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Synonyms
Status
Molecule Category Free-form
ATC P01CD01
UNII ZF3786Q2E8

Structure

InChI Key JCYZMTMYPZHVBF-UHFFFAOYSA-N
Smiles Nc1nc(N)nc(Nc2ccc([As]3SCC(CO)S3)cc2)n1
InChI
InChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15AsN6OS2
Molecular Weight 398.35

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family
- - - - 94-94.3
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Trypanosoma brucei
33 10-200 - - -
Trypanosoma brucei brucei
6.3-16 2.6-120 - - -
Trypanosoma brucei gambiense
6.7-14 5 - - -
Trypanosoma brucei rhodesiense
7.2-17 3-130 - - 94-98.2
Trypanosoma cruzi
- 4.1-18 - - -

Cross References

Resources Reference
ChEBI 6729
ChEMBL CHEMBL166
DrugBank DB12864
DrugCentral 3336
FDA SRS ZF3786Q2E8
KEGG C08001
PubChem 10311
SureChEMBL SCHEMBL61707
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