dabuzalgron - Moligand™, ≥98% , Alpha-1a adrenergic receptor partial agonist, CAS No.219311-44-1, Alpha-1a adrenergic receptor partial agonist

CAS: 219311-44-1 Cat. No.: D609714 Molecular Weight: 317.79 PubChem CID: 216249

GRADE & PURITY Moligand™, ≥98%

Synonyms

219311-44-1 (free base) | A911600 | N-(6-Chloro-3-((4,5-dihydro-1H-imidazol-2-yl)methoxy)-2-methylphenyl)methanesulfonamide | Dabuzalgron | HY-117071 | Dabuzalgron [INN] | CHEBI:142452 | GTPL3469 | LGX4GZ74WO | EX-A4502 | METHANESULFONAMIDE, N-(6-CHLORO-3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Dabuzalgron (Ro 115-1240) is a selective α-1A adrenergic receptor agonist for the treatment of urinary incontinence. Dabuzalgron protects against Doxorubicin-induced cardiotoxicity by preserving mitochondrial function.

Specifications

Synonyms

219311-44-1 (free base) | A911600 | N-(6-Chloro-3-((4, 5-dihydro-1H-imidazol-2-yl)methoxy)-2-methylphenyl)methanesulfonamide | Dabuzalgron | HY-117071 | Dabuzalgron [INN] | CHEBI:142452 | GTPL3469 | LGX4GZ74WO | EX-A4502 | METHANESULFONAMIDE, N-(6-CHLORO-3

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

AGONIST, PARTIAL AGONIST

Mechanism of action

Alpha-1a adrenergic receptor partial agonist

Purity

≥98%

Product Properties

• ALogP: 0.9

Names and Identifiers

• Canonical Smiles: Clc1ccc(c(c1NS(=O)(=O)C)C)OCC1=NCCN1
• IUPAC Name: N-[6-chloro-3-(4,5-dihydro-1H-imidazol-2-ylmethoxy)-2-methylphenyl]methanesulfonamide
• InChIKey: FOYWMEJSRSBQGB-UHFFFAOYSA-N
• INCHI: 1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15)
• Isomeric SMILES: CC1=C(C=CC(=C1NS(=O)(=O)C)Cl)OCC2=NCCN2
• PubChem CID: 216249
• Molecular Weight: 317.79

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Phenoxy compounds Phenol ethers Toluenes Alkyl aryl ethers Chlorobenzenes Organosulfonamides Aryl chlorides Organic sulfonamides Imidolactams Aminosulfonyl compounds Imidazolines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxamidines Carboximidamides Organochlorides Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Sulfanilide - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Toluene - Aryl chloride - Aryl halide - Organic sulfonic acid amide - Organosulfonic acid amide - Imidolactam - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - 2-imidazoline - Azacycle - Organoheterocyclic compound - Amidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Carboxylic acid amidine - Ether - Organic nitrogen compound - Organohalogen compound - Organochloride - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• External Descriptors: Not available

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)

ADRA1A Tclin Alpha-1A adrenergic receptor (2 Activities)

Discover Target: ADRA1A

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

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

Discover Target: ADRA2A

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

ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)

Discover Target: ADRA1D

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

ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

Discover Target: ADRA1A

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 317.790 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 317.06 Da
• Monoisotopic Mass: 317.06 Da
• Topological Polar Surface Area: 88.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 463.000
• 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: 1