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
  Logarithm of the Partition Coefficient; 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.