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]
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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

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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.