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]
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Therapeutic Class

Anesthetics

Affected Organisms

Humans and other mammals

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

906.6

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

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
UNII: O0U0E87X7F
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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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.