Details of the Drug

General Information of Drug (ID: DMTA152)

Drug Name
2,4,6 trinitrobenzene sulfonate 1,3-bis (2-chlorethyl)-1-nitrosourea
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
2		 Molecular Weight 507.2
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 4
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 12
Chemical Identifiers
Formula
C11H12Cl2N6O11S
IUPAC Name
2-chloroethyl-[2-chloroethyl(nitroso)carbamoyl]azanium;2,4,6-trinitrobenzenesulfonate
Canonical SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-].C(CCl)[NH2+]C(=O)N(CCCl)N=O
InChI
InChI=1S/C6H3N3O9S.C5H9Cl2N3O2/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15;6-1-3-8-5(11)10(9-12)4-2-7/h1-2H,(H,16,17,18);1-4H2,(H,8,11)
InChIKey
LMBKFJAIRIBNHB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
56603741
TTD ID
D0YQ0G

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutathione reductase (GR) TTEP6RV GSHR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The purification and properties of glutathione reductase from the cestode Moniezia expansa. Int J Biochem Cell Biol. 1995 Apr;27(4):393-401.