Details of the Drug

General Information of Drug (ID: DMJ46CB)

• Drug Name: Buthionine sulfoximine
• Synonyms: AC1MS6SH

Indication

Disease Entry	ICD 11	Status	REF
Malaria	1F40-1F45	Investigative	[1]
Solid tumour/cancer	2A00-2F9Z	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 222.31
  Logarithm of the Partition Coefficient (xlogp); -0.6
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C8H18N2O3S
  IUPAC Name: 2-amino-4-(butylsulfonimidoyl)butanoic acid
  Canonical SMILES: CCCCS(=N)(=O)CCC(C(=O)O)N
  InChI: InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)
  InChIKey: KJQFBVYMGADDTQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 21157
  ChEBI ID: CHEBI:28714
  CAS Number: 5072-26-4
  DrugBank ID: DB12870
  TTD ID: D0Z6VR
• Repurposed Drugs (RPD): Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutamate--cysteine ligase modifier (GCLM)	TTNFESW	GSH0_HUMAN	Inhibitor	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Alpha-synuclein (SNCA)	OTPWC1MR	SYUA_HUMAN	Gene/Protein Processing	[2]
Aryl hydrocarbon receptor nuclear translocator (ARNT)	OTMSIEZY	ARNT_HUMAN	Gene/Protein Processing	[3]
Ataxin-1 (ATXN1)	OTQF0HNR	ATX1_HUMAN	Protein Interaction/Cellular Processes	[4]
CD59 glycoprotein (CD59)	OTSUMQDH	CD59_HUMAN	Gene/Protein Processing	[5]
Cytochrome P450 2E1 (CYP2E1)	OTHQ17JG	CP2E1_HUMAN	Drug Response	[6]
Heme oxygenase 1 (HMOX1)	OTC1W6UX	HMOX1_HUMAN	Gene/Protein Processing	[7]
Intercellular adhesion molecule 1 (ICAM1)	OTTOIX77	ICAM1_HUMAN	Gene/Protein Processing	[8]
Interleukin-8 (CXCL8)	OTS7T5VH	IL8_HUMAN	Protein Interaction/Cellular Processes	[9]
Methylated-DNA--protein-cysteine methyltransferase (MGMT)	OT40A9WH	MGMT_HUMAN	Gene/Protein Processing	[10]
Microtubule-associated proteins 1A/1B light chain 3B (MAP1LC3B)	OTUYHB84	MLP3B_HUMAN	Gene/Protein Processing	[11]

References

• [1] Novel molecular targets for antimalarial chemotherapy. Int J Antimicrob Agents. 2007 Jul;30(1):4-10.
• [2] 1-Benzyl-1,2,3,4-tetrahydroisoquinoline, a Parkinsonism-inducing endogenous toxin, increases alpha-synuclein expression and causes nuclear damage in human dopaminergic cells. J Neurosci Res. 2004 May 15;76(4):563-71. doi: 10.1002/jnr.20082.
• [3] Curcumin inhibits hypoxia-inducible factor-1 by degrading aryl hydrocarbon receptor nuclear translocator: a mechanism of tumor growth inhibition. Mol Pharmacol. 2006 Nov;70(5):1664-71. doi: 10.1124/mol.106.025817. Epub 2006 Jul 31.
• [4] Oxidative stimuli affect polyglutamine aggregation and cell death in human mutant ataxin-1-expressing cells. Neurosci Lett. 2003 Sep 4;348(1):21-4. doi: 10.1016/s0304-3940(03)00657-8.
• [5] [CD59 mutation and DNA oxidative damage in A(L) cells induced by crocidolite fibers]. Zhonghua Lao Dong Wei Sheng Zhi Ye Bing Za Zhi. 2004 Feb;22(1):43-6.
• [6] Antioxidant and pro-oxidant effects of a manganese porphyrin complex against CYP2E1-dependent toxicity. Free Radic Biol Med. 2002 Jul 1;33(1):111-27. doi: 10.1016/s0891-5849(02)00865-1.
• [7] The dental monomer 2-hydroxyethyl methacrylate (HEMA) causes transcriptionally regulated adaptation partially initiated by electrophilic stress. Dent Mater. 2019 Jan;35(1):125-134. doi: 10.1016/j.dental.2018.11.008. Epub 2018 Nov 27.
• [8] Antioxidants may contribute in the fight against ageing: an in vitro model. Mech Ageing Dev. 2000 Dec 20;121(1-3):217-30. doi: 10.1016/s0047-6374(00)00212-8.
• [9] Sensitization effect of thimerosal is mediated in vitro via reactive oxygen species and calcium signaling. Toxicology. 2010 Jul-Aug;274(1-3):1-9. doi: 10.1016/j.tox.2010.04.016. Epub 2010 May 10.
• [10] Increased expression of the MGMT repair protein mediated by cysteine prodrugs and chemopreventative natural products in human lymphocytes and tumor cell lines. Carcinogenesis. 2007 Feb;28(2):378-89.
• [11] Cadmium affects autophagy in the human intestinal cells Caco-2 through ROS-mediated ERK activation. Cell Biol Toxicol. 2023 Jun;39(3):945-966. doi: 10.1007/s10565-021-09655-4. Epub 2021 Sep 28.