Details of the Drug

General Information of Drug (ID: DMPO0MS)

• Drug Name: Gallamine Triethiodide
• Synonyms: Benzkurin; Flaxedil; Gallaflex; Parexyl; Pirolakson; Pyrolaxon; Relaxan; Remyolan; Retensin; Sincurarine; Syncurarine; Tricuran; Benzcurine iodide; Gallamin triethiodide; Gallamina triodoetilato; Gallamina triodoetilato [DCIT]; Gallamine iodide; Gallamine triethiodide [INN]; Gallamine triiodoethylate; Gallamini triethiodidum; Gallaminii iodidum; Gallaminum triaethjodidum; Gallaminum triaethoiodatum; Gallamone triethiodide; Gallamoni jodidum; Miowas G; Triethiodure de gallamine; Triethiodurode galamina; Triiodoethylate de gallamine; Triiodoethylate de gallamine [French]; F 2559; Fourneau 2559; G 8134; HL 8583; RP 3697; Flaxedil (TN); Gallamine triethiodide (USP); Gallamine-3ETI; Gallamini triethiodidum [INN-Latin]; Triethiodure de gallamine [INN-French]; Triethioduro de galamina [INN-Spanish]; Pyrogallol 1,2,3-(diethylaminoethyl ether) trisethyl iodide; Pyrogallol 1,2,3-(diethylaminoethyl ether) tris(ethyliodide); Tri(iodoethylate) de tri (beta diethylaminoethoxy)-1,2,3 benzene; Tri(iodoethylate) de tri (beta diethylaminoethoxy)-1,2,3 benzene [French]; Triiodoethylate of tri(diethylaminoethyloxy)-1,2,3-benzene; Triiodure de tri(beta-triethylammoniumethoxy)-1,2,3 benzene; Triiodure de tri(beta-triethylammoniumethoxy)-1,2,3 benzene [French]; Ammonium, (v-phenenyltris(oxyethylene))tris(triethyl-, triiodide; Ammonium, (v-phenenyltris(oxyethylene)tris(triethyl-, triiodide; Tri(beta-diethylaminoethoxy)-1,2,3-benzene tri-iodoethylate; Ethanaminium, 2,2',2'-(1,2,3-benzenetriyltris(oxy))tris(N,N,N-triethyl)-, triiodide; Ethanaminium, 2,2',2''-(1,2,3-benzenetriyltris(oxy))tris(N,N,N-triethyl)-, triiodide; Ethanaminium, 2,2',2''-(1,2,3-benzenetriyltris(oxy))tris(N,N,N-triethyl-, triiodide; (v-Phenenyltris(oxyethylene))tris(triethylammonium iodide); (v-Phenenyltris(oxyethylene))tris(triethylammonium) triiodide; (v-Phenenyltris(oxyethylene))tris(triethylammoniumiodide); 1,2,3-Tri(beta-diethylaminoethoxy)benzene triethiodide; 1,2,3-Tris(2-diethylaminoethoxy)benzene triethiodide; 1,2,3-Tris(2-diethylaminoethoxy)benzene tris(ethyliodide); 1,2,3-Tris(2-triethylammonium ethoxy)benzene triiodide; 1,2,3-Tris(diethylaminoethoxy)benzene triethiodide; 2,2',2''-(1,2,3-Benzenetriyltris(oxy))tris(N,N,N-triethylethanaminium) triiodide; 2,2',2''-[benzene-1,2,3-triyltris(oxy)]tris(N,N,N-triethylethanaminium) triiodide; 2-[2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium triiodide

Indication

Disease Entry	ICD 11	Status	REF
Stabilize muscle contraction	FB3Z	Approved	[1]

• Therapeutic Class: Skeletal Muscle Relaxants
• Affected Organisms: Humans and other mammals
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight; 891.5
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 21
  Hydrogen Bond Donor Count; 0
  Hydrogen Bond Acceptor Count; 6
• Chemical Identifiers:
  Formula: C30H60I3N3O3
  IUPAC Name: 2-[2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium;triiodide
  Canonical SMILES: CC[N+](CC)(CC)CCOC1=C(C(=CC=C1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC.[I-].[I-].[I-]
  InChI: InChI=1S/C30H60N3O3.3HI/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9;;;/h19-21H,10-18,22-27H2,1-9H3;3*1H/q+3;;;/p-3
  InChIKey: REEUVFCVXKWOFE-UHFFFAOYSA-K
• Cross-matching ID:
  PubChem CID: 6172
  CAS Number: 65-29-2
  UNII: Q3254X40X2
  DrugBank ID: DB00483
  TTD ID: D05SJW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Muscarinic acetylcholine receptor M2 (CHRM2)	TTYEG6Q	ACM2_HUMAN	Antagonist	[2]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Muscarinic acetylcholine receptor M1 (CHRM1)	OTKW3E6B	ACM1_HUMAN	Protein Interaction/Cellular Processes	[3]
Muscarinic acetylcholine receptor M2 (CHRM2)	OTUMZ2WR	ACM2_HUMAN	Drug Response	[4]
Muscarinic acetylcholine receptor M5 (CHRM5)	OTNQRQGG	ACM5_HUMAN	Drug Response	[4]

Molecular Expression Atlas of This Drug

• The Studied Disease: Stabilize muscle contraction
• ICD Disease Classification: FB3Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Muscarinic acetylcholine receptor M2 (CHRM2)	DTT	CHRM2	4.61E-07	-0.59	-0.73

References

• [1] Drug information of Gallamine Triethiodide, 2008. eduDrugs.
• [2] Cholinergic regulation of the corpora allata in adult male loreyi leafworm Mythimna loreyi. Arch Insect Biochem Physiol. 2002 Apr;49(4):215-24.
• [3] Allosteric interactions of staurosporine and other indolocarbazoles with N-[methyl-(3)H]scopolamine and acetylcholine at muscarinic receptor subtypes: identification of a second allosteric site. Mol Pharmacol. 2000 Jul;58(1):194-207.
• [4] Allosteric interactions with muscarinic acetylcholine receptors: complex role of the conserved tryptophan M2422Trp in a critical cluster of amino acids for baseline affinity, subtype selectivity, and cooperativity. Mol Pharmacol. 2006 Jul;70(1):181-93. doi: 10.1124/mol.106.023481. Epub 2006 Apr 26.