Details of the Drug

General Information of Drug (ID: DMZJYBW)

• Drug Name: Metocurine Iodide
• Synonyms: Metokuriinijodidi; Metokurinjodid; Metubine; Dimethyl tubocurarine iodide; Dimethylchondrocurarine iodide; Dimethyltubocurarine Iodide; Metocurine diiodide; Metocurine iodide [USAN]; Metocurini Iodidum; Metubine iodide; Mutubine Iodide; Trimethyltubocurarine Iodide; Dimethylether of d-tubocurarine iodide; Dimetiltubocurarinio, ioduro de; Methyl-curarin; Methyl-curarin [German]; Metocurine iodide (USAN); Metubine iodide (TN); O,O'-Dimethylchondrocurarine diiodide; Tubocurarine, O,O'-dimethyl-, diiodide; Tubocuraranium, 6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyl-, diiodide; (+)-O,O'-Dimethylchondrocurarine Di-iodide; (+)-O,O'-Dimethylchondrocurarine diiodide; 2,2,2',2'-tetramethyl-6,6',7',12'-tetrakis(methyloxy)tubocuraran-2,2'-diium diiodide; 6,6',7',12'-Tetramethoxy-2,2,2',2'-tetramethyltubocuraranium diiodide

Indication

Disease Entry	ICD 11	Status	REF
Anaesthesia	9A78.6	Approved	[1]

• Therapeutic Class: Anesthetics
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight; 906.6
  Topological Polar Surface Area; Not Available
  Rotatable Bond Count; 4
  Hydrogen Bond Donor Count; 0
  Hydrogen Bond Acceptor Count; 8
• ADMET Property: Half-life: The concentration or amount of drug in body reduced by one-half in 3 - 4 hours [2]
• Chemical Identifiers:
  Formula: C40H48I2N2O6
  IUPAC Name: (1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene;diiodide
  Canonical SMILES: C[N+]1(CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)C.[I-].[I-]
  InChI: InChI=1S/C40H48N2O6.2HI/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36;;/h9-14,21-24,31-32H,15-20H2,1-8H3;2*1H/q+2;;/p-2/t31-,32+;;/m0../s1
  InChIKey: DIGFQJFCDPKEPF-OIUSMDOTSA-L
• Cross-matching ID:
  PubChem CID: 24244
  ChEBI ID: CHEBI:6901
  CAS Number: 7601-55-0
  DrugBank ID: DB00416
  TTD ID: D0Y6CE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuronal acetylcholine receptor alpha-4/beta-2 (CHRNA4/B2)	TTL1ATN	ACHA4_HUMAN; ACHB2_HUMAN	Modulator	[3]

Molecular Expression Atlas of This Drug

• The Studied Disease: Anaesthesia
• ICD Disease Classification: 9A78.6

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Neuronal acetylcholine receptor alpha-4/beta-2 (CHRNA4/B2)	DTT	CHRNA4-CHRNB2	3.51E-10	-0.15	-0.61

References

• [1] Drug information of Metocurine Iodide, 2008. eduDrugs.
• [2] Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
• [3] NMR study of general anesthetic interaction with nAChR beta2 subunit.Biophys J.2008 Mar 1;94(5):1681-8.
• [4] 2006 drug approvals: finding the niche. Nat Rev Drug Discov. 2007 Feb;6(2):99-101.
• [5] A randomized, double-blind, placebo-controlled crossover study of 4 2* nicotinic acetylcholine receptor agonist AZD1446 (TC-6683) in adults with attention-deficit/hyperactivity disorder.Psychopharmacology (Berl). 2014 Mar;231(6):1251-65.
• [6] Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
• [7] Sofinicline: a novel nicotinic acetylcholine receptor agonist in the treatment of attention-deficit/hyperactivity disorder. Expert Opin Investig Drugs. 2014 Aug;23(8):1157-63.
• [8] Toxicity study in juvenile rats with the alpha4beta2 nicotinic acetylcholine receptor partial agonist CP-601,927. Birth Defects Res B Dev Reprod Toxicol. 2011 Aug;92(4):323-32.
• [9] TC-5214 (S-(+)-mecamylamine): a neuronal nicotinic receptor modulator with antidepressant activity.CNS Neurosci Ther.2008 Winter;14(4):266-77.
• [10] Discovery and Development of 3-(6-Chloropyridine-3-yloxymethyl)-2-azabicyclo[3.1.0]hexane Hydrochloride (SUVN-911): A Novel, Potent, Selective, and Orally Active Neuronal Nicotinic Acetylcholine alpha42 Receptor Antagonist for the Treatment of Depression. J Med Chem. 2020 Mar 26;63(6):2833-2853.
• [11] Dianicline, a novel 42 nicotinic acetylcholine receptor partial agonist, for smoking cessation: a randomized placebo-controlled clinical trial.Nicotine Tob Res.2011 Jan;13(1):1-6.
• [12] alpha4beta2 Nicotinic receptors play a role in the nAChR-mediated decline in L-dopa-induced dyskinesias in parkinsonian rats. Neuropharmacology. 2013 Aug;71:191-203.
• [13] Ispronicline: a novel alpha4beta2 nicotinic acetylcholine receptor-selective agonist with cognition-enhancing and neuroprotective properties. J Mol Neurosci. 2006;30(1-2):19-20.