Details of the Drug

General Information of Drug (ID: DMN7QBE)

Drug Name

GANTACURIUM CHLORIDE

Synonyms

AV-430A; GW-0430; GW-280430A; Gantacurium chloride; (Z)-2-Chlorofumaric acid 1-[3-[6,7-dimethoxy-2(S)-methyl-1(R)-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium-2-yl]propyl] 4-[3-[6,7-dimethoxy-2(R)-methyl-1(S)-(3,4,5-trimethoxyphenyl)-1,2,3

Indication

Disease Entry	ICD 11	Status	REF
Anaesthesia	9A78.6	Phase 1/2	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
3

Molecular Weight

1064.5

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 3.09 +/- 0.21 minutes [2]
Metabolism: The drug is metabolized via plasma cysteine []

Chemical Identifiers

Formula: C53H69Cl3N2O14
IUPAC Name: 4-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-2-chlorobut-2-enedioate;dichloride
Canonical SMILES: C[N@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)/C(=C/C(=O)OCCC[N@+]4(CCC5=CC(=C(C=C5[C@@H]4C6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C)/Cl.[Cl-].[Cl-]
InChI: InChI=1S/C53H69ClN2O14.2ClH/c1-55(19-15-34-26-41(59-3)43(61-5)30-37(34)40(55)23-33-24-45(63-7)51(67-11)46(25-33)64-8)17-13-22-70-53(58)39(54)32-49(57)69-21-14-18-56(2)20-16-35-27-42(60-4)44(62-6)31-38(35)50(56)36-28-47(65-9)52(68-12)48(29-36)66-10;;/h24-32,40,50H,13-23H2,1-12H3;2*1H/q+2;;/p-2/b39-32-;;/t40-,50+,55-,56+;;/m1../s1
InChIKey: SDIFKXLSGXCGEN-WJUBNSBASA-L

Cross-matching ID

PubChem CID: 10772467
CAS Number: 213998-46-0
TTD ID: D03JJY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nicotinic acetylcholine receptor (nAChR)	TTJSZTB	NOUNIPROTAC	Modulator	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00235976) The Efficacy and Safety of Gantacurium Chloride for Injection in Tracheal Intubation in Healthy Adult Patients Undergoing Surgery Under General Anesthesia. U.S. National Institutes of Health.
2	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3	Gantacurium and CW002 do not potentiate muscarinic receptor-mediated airway smooth muscle constriction in guinea pigs. Anesthesiology. 2010 April; 112(4): 892-899.