Details of the Drug

General Information of Drug (ID: DM0DT45)

Drug Name
CYSTEMUSTINE
Synonyms CMSO2EN2; N-(2-Chloroethyl)-N'-[2-(methylsulfonyl)ethyl]-N-nitrosourea
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 257.7
Logarithm of the Partition Coefficient (xlogp) 0.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C6H12ClN3O4S
IUPAC Name
1-(2-chloroethyl)-3-(2-methylsulfonylethyl)-1-nitrosourea
Canonical SMILES
CS(=O)(=O)CCNC(=O)N(CCCl)N=O
InChI
InChI=1S/C6H12ClN3O4S/c1-15(13,14)5-3-8-6(11)10(9-12)4-2-7/h2-5H2,1H3,(H,8,11)
InChIKey
IUOVOJHLRFQQNS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
119545
CAS Number
79955-36-5
TTD ID
D0N3RK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Human Deoxyribonucleic acid (hDNA) TTUTN1I NOUNIPROTAC Binder [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Methylated-DNA--protein-cysteine methyltransferase (MGMT) OT40A9WH MGMT_HUMAN Drug Response [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Results of a phase II trial with second-line cystemustine at 60 mg/m2 in advanced soft tissue sarcoma: a trial of the EORTC Early Clinical Studies Group. Eur J Cancer. 1998 Feb;34(3):422-3.
2 A new O6-alkylguanine-DNA alkyltransferase inhibitor associated with a nitrosourea (cystemustine) validates a strategy of melanoma-targeted therapy in murine B16 and human-resistant M4Beu melanoma xenograft models. J Pharmacol Exp Ther. 2008 Jul;326(1):171-7.
3 Inhibition of O6-alkylguanine-DNA alkyltransferase by O6-benzyl-N2-acetylguanosine increases chloroethylnitrosourea-induced apoptosis in Mer+ human melanoma cells. Melanoma Res. 2002 Oct;12(5):417-27. doi: 10.1097/00008390-200209000-00002.