Mivacurium (CED0008638)

Record Information

Version

1.0

Creation Date

2016-05-22 06:30:16 UTC

Update Date

2026-08-22 19:38:54 UTC

Accession Number

CHEM019795

Identification

Common Name

Mivacurium

Class

Small Molecule

Description

Mivacurium is an organic compound with the chemical formula C58H80N2O14. Mivacurium belongs to the benzylisoquinolines, a subclass of isoquinolines and derivatives within the organic compounds. With an average molecular weight of 1,029 g/mol, Mivacurium is a heavy molecule. This compound is recorded as a muscle relaxant used in healthcare, pharmaceuticals, and veterinary products, with intravenous administration as the recorded exposure route. Mivacurium interacts with four protein targets: it acts as a partial agonist of the neuronal acetylcholine receptor subunit alpha-2 (CHRNA2), the muscarinic acetylcholine receptor M2 (CHRM2), and the muscarinic acetylcholine receptor M3 (CHRM3). Additionally, it serves as an antagonist/antagonist of cholinesterase (BCHE).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
BW b1090U	HMDB
BW-b-1090U	HMDB
Mivacurium chloride	HMDB
Mivacron	HMDB
BW-b1090U	HMDB
BW-b 1090U	HMDB
BWB 1090U	HMDB
BW b 1090U	HMDB

Chemical Formula

C₅₈H₈₀N₂O₁₄

Average Molecular Mass

1029.261 g/mol

Monoisotopic Mass

1028.561 g/mol

CAS Registry Number

133814-19-4

IUPAC Name

(1R)-2-(3-{[(4E)-8-{3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propoxy}-8-oxooct-4-enoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

Traditional Name

mivacurium

SMILES

COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1

InChI Key

ILVYCEVXHALBSC-OTBYEXOQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Tetrahydroisoquinoline
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Fatty acid ester
Aralkylamine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Azacycle
Ether
Carboxylic acid derivative
Amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic salt
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

isoquinolines (CHEBI:6958 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.3e-05 g/L	ALOGPS
logP	3.8	ALOGPS
logP	-0.76	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	18.59	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	144.9 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	308.74 m³·mol⁻¹	ChemAxon
Polarizability	116.68 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
734.0	Log mg/kg	[410:1300]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
365	Muscle relaxants	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

1 pathway

Mivacurium Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Equilibrative nucleoside transporter 2	O54699	Rattus norvegicus	Predicted (SEA)	8.09632
Click to view 3D structure	Thromboxane A2 receptor	P21731	Humans	Predicted (SEA)	164.418
Click to view 3D structure	Beta-2 adrenergic receptor	P07550	Humans	Predicted (SEA)	508.044
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	1648.54
Click to view 3D structure	Synaptic vesicular amine transporter	Q05940	Humans	Predicted (SEA)	32.3074
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	1806.8
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	2065.81
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	995.847
Click to view 3D structure	Beta-3 adrenergic receptor	P13945	Humans	Predicted (SEA)	281.503
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	2171.6
Click to view 3D structure	Beta-1 adrenergic receptor	P08588	Humans	Predicted (SEA)	441.483
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	1775.27
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	1482.48
Click to view 3D structure	Cytochrome c oxidase subunit NDUFA4	O00483	Humans	Predicted (SEA)	4.7488
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	2331.43
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	2039.03
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	2046.19
Click to view 3D structure	Tissue factor	P13726	Humans	Predicted (SEA)	118.019
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	3802.55
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	689.511
Click to view 3D structure	Dihydrofolate reductase	P0ABQ4	Escherichia coli (strain K12)	Predicted (SEA)	171.19
Click to view 3D structure	D(1B) dopamine receptor	P21918	Humans	Predicted (SEA)	1213.12
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	2135.95
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	1665.9
Click to view 3D structure	Tubulin alpha chain	P02550	Sus scrofa	Predicted (SEA)	15.8034