Details of the Drug

General Information of Drug (ID: DMGUZ0W)

Drug Name
MELARSOPROL
Synonyms
MELARSOPROL; Mel B; Arsobal; 494-79-1; Melarsoprolum [INN-Latin]; EINECS 207-793-4; Melarsoprol [INN:BAN:DCF]; RP 3854; CHEBI:6729; [2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol; 1,3,2-Dithiarsolane-4-methanol, 2-(4-((4,6-diamino-1,3,5-triazin-2-yl)amino)phenyl)-; Melarsoprolum; Melarsenoxid-BAL; 2-(p-(4,6-Diamino-s-triazin-2-ylamino)phenyl)-1,3,2-dithiarsolane-4-methanol; C12H15AsN6OS2; Specia; UNII-ZF3786Q2E8; Melarsoprol (INN); AC1L1UXN; Mel B (TN); CHEMBL166; SCHEMBL61707; ZF3786Q2E8
Indication
Disease Entry ICD 11 Status REF
Trypanosomiasis 1D51-1F53 Approved [1]
ATC Code
P01CD01: MELARSOPROL
P01CD: Arsenic compounds
P01C: AGENTS AGAINST LEISHMANIASIS AND TRYPANOSOMIASIS
P01: ANTIPROTOZOALS
P: ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 398.3
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 4
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 9
Chemical Identifiers
Formula
C12H15AsN6OS2
IUPAC Name
[2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol
Canonical SMILES
C1C(S[As](S1)C2=CC=C(C=C2)NC3=NC(=NC(=N3)N)N)CO
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)
InChIKey
JCYZMTMYPZHVBF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10311
ChEBI ID
CHEMBL6729
CAS Number
494-79-1
UNII
ZF3786Q2E8
DrugBank ID
DB12864
TTD ID
D06HCP
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cysteine protease (CYP) TT2SUAQ NOUNIPROTAC Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cytochrome P450 2C19 (CYP2C19) OTFMJYYE CP2CJ_HUMAN Gene/Protein Processing [3]
Poly polymerase 1 (PARP1) OT310QSG PARP1_HUMAN Protein Interaction/Cellular Processes [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 On-bead screening of a combinatorial fumaric acid derived peptide library yields antiplasmodial cysteine protease inhibitors with unusual peptide s... J Med Chem. 2009 Sep 24;52(18):5662-72.
3 Application of higher throughput screening (HTS) inhibition assays to evaluate the interaction of antiparasitic drugs with cytochrome P450s. Drug Metab Dispos. 2001 Jan;29(1):30-5.
4 RIP kinase is involved in arsenic-induced apoptosis in multiple myeloma cells. Apoptosis. 2004 Sep;9(5):561-71. doi: 10.1023/B:APPT.0000038030.47068.49.