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

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.