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
• Affected Organisms: Humans and other mammals
• 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: CHEMBL6901
  CAS Number: 7601-55-0
  UNII: O0U0E87X7F
  DrugBank ID: DB00416
  TTD ID: D0Y6CE
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

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.