Demecarium Bromide - ≥98% , Acetylcholinesterase inhibitor, CAS No.56-94-0, Acetylcholinesterase inhibitor

CAS: 56-94-0 Cat. No.: D418608 분자식: C₃₂H₅₂Br₂N₄O₄ 분자량: 716.6 EC 번호: 200-301-9

GRADE & PURITY ≥98%

Synonyms

DEMECARIUM BROMIDE [MI] | BC 48 | BCP24065 | Demecarii bromidum [INN-Latin] | DEMECARIUM BROMIDE (MART.) | Visumatic | Tosmicil | Benzenaminium, 3,3'-(1,10-decanediylbis((methylimino)carbonyloxy))bis(N,N,N-trimethyl-, dibromide | DEMECARIUM BROMIDE (USP-R

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

개요

N/A

Specifications

동의어

DEMECARIUM BROMIDE [MI] | BC 48 | BCP24065 | Demecarii bromidum [INN-Latin] | DEMECARIUM BROMIDE (MART.) | Visumatic | Tosmicil | Benzenaminium, 3,3'-(1,10-decanediylbis((methylimino)carbonyloxy))bis(N,N,N-trimethyl-, dibromide | DEMECARIUM BROMIDE (USP-R

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

Demecarium Bromide (BC-48) is a potent cholinesterase inhibitor, with an apparent affinity (Kiapp) of 0.15 μM[1]. Demecarium Bromide (BC-48) is used as a glaucoma agent.

보관 조건

Store at 2-8°C,Protected from light

배송

Wet ice

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작업 유형

INHIBITOR

작동 메커니즘

Acetylcholinesterase inhibitor

순수함

≥98%

이름과 식별자

• Pubchem Sid: 508810515
• 정식 스마일: CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C.[Br-].[Br-]
• IUPAC Name: trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium;dibromide
• InChIKey: YHKBUDZECQDYBR-UHFFFAOYSA-L
• INCHI: 1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8;;/h17-22,25-26H,9-16,23-24H2,1-8H3;2*1H/q+2;;/p-2
• 이성체 SMILES: CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C.[Br-].[Br-]
• 분자량: 716.6
• Reaxy-Rn: 3880925
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3880925&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Phenoxy compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Phenoxy compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxy compounds
• Alternative Parents: Aniline and substituted anilines Quaternary ammonium salts Carbamate esters Organic carbonic acids and derivatives Organopnictogen compounds Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Aniline or substituted anilines - Quaternary ammonium salt - Carbamic acid ester - Carbonic acid derivative - Amine - Hydrocarbon derivative - Organic bromide salt - Organic oxide - Organic salt - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.
• External Descriptors: carbamate ester - quaternary ammonium salt - 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)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO : 160 mg/mL (223.28 mM; Need ultrasonic)
• 감도: Moisture sensitive;Light sensitive
• 분자량: 716.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 17
• Exact Mass: 716.233 Da
• Monoisotopic Mass: 714.236 Da
• Topological Polar Surface Area: 59.100 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 686.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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