Details of the Drug

General Information of Drug (ID: DMH2EA1)

Drug Name

Laromustine

Synonyms

Cloretazine; Onrigin; Alkylating agents, Vion; SHP, Vion; Sulfonyl hydrazine prodrugs, Vion; VN-40101M; VNP-40101M; VNP-4090-CE; 90CE

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

307.8

Logarithm of the Partition Coefficient (xlogp)

-0.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C6H14ClN3O5S2
IUPAC Name: 1-[2-chloroethyl(methylsulfonyl)amino]-3-methyl-1-methylsulfonylurea
Canonical SMILES: CNC(=O)N(N(CCCl)S(=O)(=O)C)S(=O)(=O)C
InChI: InChI=1S/C6H14ClN3O5S2/c1-8-6(11)10(17(3,14)15)9(5-4-7)16(2,12)13/h4-5H2,1-3H3,(H,8,11)
InChIKey: PVCULFYROUOVGJ-UHFFFAOYSA-N

Cross-matching ID

Combinatorial Drugs (CBD)

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Methylated-DNA--protein-cysteine methyltransferase (MGMT)	OT40A9WH	MGMT_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00112554) Cytarabine With or Without VNP40101M in Treating Patients With Relapsed Acute Myeloid Leukemia. U.S. National Institutes of Health.
2	Phase I study of temozolomide and laromustine (VNP40101M) in patients with relapsed or refractory leukemia. Clin Lymphoma Myeloma Leuk. 2010 Jun;10(3):211-6.
3	1,2-Bis(methylsulfonyl)-1-(2-chloroethyl)-2-[(methylamino)carbonyl]hydrazine (VNP40101M): I. Direct inhibition of O6-alkylguanine-DNA alkyltransferase (AGT) by electrophilic species generated by decomposition. Cancer Chemother Pharmacol. 2004 Apr;53(4):279-87. doi: 10.1007/s00280-003-0740-7. Epub 2003 Dec 24.