Pancuronium dibromide - Moligand™, ≥95% , Muscle-type nicotinic acetylcholine receptor antagonist, CAS No.15500-66-0, Muscle-type nicotinic acetylcholine receptor antagonist

CAS: 15500-66-0 Cat. No.: P591008 분자식: C₃₅H₆₀Br₂N₂O₄ 분자량: 732.67 Beilstein Registry Number: 4226892 EC 번호: 239-532-5

GRADE & PURITY Moligand™, ≥95%

Synonyms

1,1'-(3alpha,17beta-DIHYDROXY-5alpha-ANDROSTAN-2beta,16beta-YLENE)BIS(1-METHYLPIPERIDINIUM)DIBROMIDE DIACETATE | Bromide, Pancuronium | HSDB 3244 | M03AC01 | Pancuronium dibromide | s2497 | LP00887 | HMS1571O09 | PANCURONIUM BROMIDE (EP MONOGRAPH) | 1,1'-

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

동의어

1,1'-(3alpha,17beta-DIHYDROXY-5alpha-ANDROSTAN-2beta,16beta-YLENE)BIS(1-METHYLPIPERIDINIUM)DIBROMIDE DIACETATE | Bromide, Pancuronium | HSDB 3244 | M03AC01 | Pancuronium dibromide | s2497 | LP00887 | HMS1571O09 | PANCURONIUM BROMIDE (EP MONOGRAPH) | 1,1'-

사양 및 순도

Moligand™, ≥95%

보관 조건

Store at 2-8°C,Protected from light,Argon charged

배송

Wet ice

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등급

Moligand™

작업 유형

ANTAGONIST

작동 메커니즘

Muscle-type nicotinic acetylcholine receptor antagonist

순수함

≥95%

이름과 식별자

• Pubchem Sid: 504753356
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753356
• 정식 스마일: CC(=O)OC1CC2CCC3C(C2(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-].[Br-]
• IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;dibromide
• InChIKey: NPIJXCQZLFKBMV-YTGGZNJNSA-L
• INCHI: 1S/C35H60N2O4.2BrH/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36;;/h26-33H,7-23H2,1-6H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1
• 이성체 SMILES: CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-].[Br-]
• WGK 독일: 3
• RTECS: TN4930000
• UN 번호: UN 2811
• 포장 그룹: III
• 분자량: 732.67
• Beilstein: 4226892

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Steroids and steroid derivatives
      • Subclass Steroid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Steroids and steroid derivatives
• Subclass: Steroid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid esters
• Alternative Parents: Androstane steroids Piperidines Dicarboxylic acids and derivatives Tetraalkylammonium salts Carboxylic acid esters Azacyclic compounds Organopnictogen compounds Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroid ester - Androstane-skeleton - Dicarboxylic acid or derivatives - Piperidine - Quaternary ammonium salt - Tetraalkylammonium salt - Carboxylic acid ester - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Organic bromide salt - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Aliphatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.
• External Descriptors: bromide salt

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

관련 대상(인간)

CHRNA1 Tclin Acetylcholine receptor subunit alpha (0 Activities)

Discover Target: CHRNA1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

Discover Target: ABCC2

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

ABCB11 Tchem Bile salt export pump (2311 Activities)

Discover Target: ABCB11

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

ABCC3 Tbio Canalicular multispecific organic anion transporter 2 (718 Activities)

Discover Target: ABCC3

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

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

ABCC4 Tchem Multidrug resistance-associated protein 4 (785 Activities)

Discover Target: ABCC4

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

RAD52 Tchem DNA repair protein RAD52 homolog (856 Activities)

Discover Target: RAD52

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

관련 대상(비인간)

Plasmodium falciparum (966862 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Kcnn2 Small conductance calcium-activated potassium channel (260 Activities)

Discover Target: Kcnn2

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in water (100 mM), ethanol (100 mg/ml at 25 °C), and DMSO (100 mg/ml at 25 °C).
• 감도: Sensitive to humidity, light, and air
• 분자량: 732.700 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 732.29 Da
• Monoisotopic Mass: 730.292 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1000.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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

XLogP3

참고 문헌

1. Haifeng Yao, Yahui Zhang, Yongping Dong, Mingfu Ye.  (2023)  Inhibiting effect of graphdiyne on Ru(bpy)32+ ECL and its application in drug detection based on the host–guest interaction of cucurbit[8]uril.  JOURNAL OF ELECTROANALYTICAL CHEMISTRY,      [PMID:] [10.1016/j.jelechem.2023.117868]