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]
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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

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

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: CHEBI:6729
CAS Number: 494-79-1
UNII: ZF3786Q2E8
DrugBank ID: DB12864
TTD ID: D06HCP

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Apoptosis regulator Bcl-2 (BCL2)	OT9DVHC0	BCL2_HUMAN	Gene/Protein Processing	[3]
Caspase-3 (CASP3)	OTIJRBE7	CASP3_HUMAN	Gene/Protein Processing	[4]
Cytochrome P450 2C19 (CYP2C19)	OTFMJYYE	CP2CJ_HUMAN	Gene/Protein Processing	[5]
Cytochrome P450 2C9 (CYP2C9)	OTGLBN29	CP2C9_HUMAN	Gene/Protein Processing	[5]
Cytochrome P450 2D6 (CYP2D6)	OTZJC802	CP2D6_HUMAN	Gene/Protein Processing	[5]
Cytochrome P450 3A4 (CYP3A4)	OTQGYY83	CP3A4_HUMAN	Gene/Protein Processing	[5]
Poly polymerase 1 (PARP1)	OT310QSG	PARP1_HUMAN	Protein Interaction/Cellular Processes	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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	Comparative activity of melarsoprol and arsenic trioxide in chronic B-cell leukemia lines. Blood. 1997 Jul 15;90(2):562-70.
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.
5	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.