Bambuterol Hydrochloride - Moligand™, 10mM in DMSO , Inhibitor of butyrylcholinesterase, CAS No.81732-46-9, Inhibitor of butyrylcholinesterase

CAS: 81732-46-9 Cat. No.: B426114 Molecular Weight: 403.9 EC Number: 643-060-9

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

BAMBUTEROL HYDROCHLORIDE [EP MONOGRAPH] | D07489 | UNII-786Q84QZ3F | KWD-2183 hydrochloride | Bambec (TN) | BAMBUTEROL HYDROCHLORIDE [MART.] | BD164235 | HY-17501A | CAS-81732-46-9 | BAMBUTEROL HYDROCHLORIDE | Bambuterol-d9Hydrochloride | SMR001233167 | [

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Bambuterol Hydrochloride acts as a bronchodilator. It inhibits plasma BChE (cholinesterase) during metabolism prolongs suxamethonium-induced neuromuscular blockade. Bambuterol Hydrochloride is an activator of β2-AR.
An inhibitor of plasma cholinesterase during metabolism.

Specifications

Synonyms

BAMBUTEROL HYDROCHLORIDE [EP MONOGRAPH] | D07489 | UNII-786Q84QZ3F | KWD-2183 hydrochloride | Bambec (TN) | BAMBUTEROL HYDROCHLORIDE [MART.] | BD164235 | HY-17501A | CAS-81732-46-9 | BAMBUTEROL HYDROCHLORIDE | Bambuterol-d9Hydrochloride | SMR001233167 | [

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

β-adrenoceptor agonist; bronchodilator; anti-asthmatic; terbutaline prodrug

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of butyrylcholinesterase

Names and Identifiers

• Canonical Smiles: CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O.Cl
• IUPAC Name: [3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate;hydrochloride
• InChIKey: LBARATORRVNNQM-UHFFFAOYSA-N
• INCHI: 1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H
• Isomeric SMILES: CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O.Cl
• WGK Germany: 3
• Molecular Weight: 403.9
• Reaxy-Rn: 9451479
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9451479&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxy compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxy compounds
• Alternative Parents: Aralkylamines Carbamate esters Secondary alcohols Organic carbonic acids and derivatives 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Aralkylamine - Carbamic acid ester - 1,2-aminoalcohol - Carbonic acid derivative - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Aromatic alcohol - Organic oxide - Alcohol - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Hydrochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.
• External Descriptors: hydrochloride - carbamate ester - phenylethanolamines

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)

BCHE Tclin Cholinesterase (1 Activities)

Discover Target: BCHE

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

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

ERG Tbio Transcriptional regulator ERG (5589 Activities)

Discover Target: ERG

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

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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

RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)

Discover Target: RAPGEF4

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

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 225 °C
• Molecular Weight: 403.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 403.187 Da
• Monoisotopic Mass: 403.187 Da
• Topological Polar Surface Area: 91.300 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 446.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3