Cisatracurium Besylate - ≥98% , Muscle-type nicotinic acetylcholine receptor antagonist, CAS No.96946-42-8, Muscle-type nicotinic acetylcholine receptor antagonist

CAS: 96946-42-8 Cat. No.: C129903 Molecular Weight: 1243.48 EC Number: 620-579-9

GRADE & PURITY ≥98%

Synonyms

51W89 | 51-W89 | 51-W-89 | ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-, DIBENZENESULFONATE, (1R-(1alpha,2alpha(1'R*,2'R*)))- | (1R,2R,1'R,2'R)-2,2'-{pe

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Cisatracurium Besylate is a nondepolarizing neuromuscular blocking agent, antagonizing the action of acetylcholine by inhibiting neuromuscular transmission.
A neuromuscular blocking agent.

Specifications

Synonyms

51W89 | 51-W89 | 51-W-89 | ISOQUINOLINIUM, 2, 2'-(1, 5-PENTANEDIYLBIS(OXY(3-OXO-3, 1-PROPANEDIYL)))BIS(1-((3, 4-DIMETHOXYPHENYL)METHYL)-1, 2, 3, 4-TETRAHYDRO-6, 7-DIMETHOXY-2-METHYL-, DIBENZENESULFONATE, (1R-(1alpha, 2alpha(1'R*, 2'R*)))- | (1R, 2R, 1'R, 2'R)-2, 2'-{pe

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Cisatracurium besylate is one of the ten stereoisomers of astracurium that does not cause histamine release. This compound is a potent, nondepolarizing neuromuscular blocking agent. It acts on cholinergic receptors to block neuromuscular transmission, whi

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Mechanism of action

Muscle-type nicotinic acetylcholine receptor antagonist

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504753889
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753889
• Canonical Smiles: C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]
• IUPAC Name: benzenesulfonate;5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
• InChIKey: XXZSQOVSEBAPGS-DONVQRBFSA-L
• INCHI: 1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t42-,43-,54-,55-;;/m1../s1
• Isomeric SMILES: C[N@@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]
• WGK Germany: 3
• Alternate CAS: 96946-42-8
• MeSH Entry Terms: 51W89;cisatracurium;cisatracurium besilate;cisatracurium besylate;Nimbex
• Molecular Weight: 1243.48
• Reaxy-Rn: 3535417
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3535417&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Dicarboxylic acids and derivatives Sulfonyls Organosulfonic acids Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Dicarboxylic acid or derivatives - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic oxide - Organic oxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic salt - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
• External Descriptors: quaternary ammonium salt - organosulfonate salt - atracurium besylate

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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Homo sapiens (32628 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO 249 mg/mL Water 47 mg/mL Ethanol 249 mg/mL
• Sensitivity: Light and moisture sensitive
• Melt Point(°C): 85-90°C
• Molecular Weight: 1243.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 26
• Exact Mass: 1242.5 Da
• Monoisotopic Mass: 1242.5 Da
• Topological Polar Surface Area: 258.000 Ų
• Heavy Atom Count: 87
• Formal Charge: 0
• Complexity: 1560.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

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