NS-49 - Moligand™ , Agonist of α 1A-adrenoceptor;Agonist of α 1B-adrenoceptor;Agonist of α 1D-adrenoceptor, CAS No.N612403, Agonist of α 1A-adrenoceptor;Agonist of α 1B-adrenoceptor;Agonist of α 1D-adrenoceptor

CAS: N612403 Cat. No.: N612403 PubChem CID: 9838763

GRADE & PURITY Moligand™

Synonyms

Garomefrine|(-)-Garomefrin|NS-49|137431-02-8|Garomefrin, (-)-|D62L7OV01X|N-[3-[(1R)-2-amino-1-hydroxyethyl]-4-fluorophenyl]methanesulfonamide|Methanesulfonamide, N-(3-((1R)-2-amino-1-hydroxyethyl)-4-fluorophenyl)-|N-{3-[(1R)-2-amino-1-hydroxyethyl]-4-fluo

Storage

Room temperature

Specifications

Synonyms

Garomefrine | (-)-Garomefrin | NS-49 | 137431-02-8 | Garomefrin, (-)- | D62L7OV01X | N-[3-[(1R)-2-amino-1-hydroxyethyl]-4-fluorophenyl]methanesulfonamide | Methanesulfonamide, N-(3-((1R)-2-amino-1-hydroxyethyl)-4-fluorophenyl)- | N-{3-[(1R)-2-amino-1-hydroxyethyl]-4-fluo

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of α 1A-adrenoceptor;Agonist of α 1B-adrenoceptor;Agonist of α 1D-adrenoceptor

Names and Identifiers

• Canonical Smiles: NC[C@@H](c1cc(ccc1F)NS(=O)(=O)C)O
• IUPAC Name: N-[3-[(1R)-2-amino-1-hydroxyethyl]-4-fluorophenyl]methanesulfonamide
• InChIKey: XYLJNMCMDOOJRW-VIFPVBQESA-N
• INCHI: 1S/C9H13FN2O3S/c1-16(14,15)12-6-2-3-8(10)7(4-6)9(13)5-11/h2-4,9,12-13H,5,11H2,1H3/t9-/m0/s1
• Isomeric SMILES: CS(=O)(=O)NC1=CC(=C(C=C1)F)[C@H](CN)O
• PubChem CID: 9838763

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: Fluorobenzenes Aralkylamines Organosulfonamides Organic sulfonamides Aryl fluorides Aminosulfonyl compounds Secondary alcohols 1,2-aminoalcohols Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfanilide - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Organic sulfonic acid amide - Organosulfonic acid amide - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - 1,2-aminoalcohol - Secondary alcohol - Amine - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alcohol - Aromatic alcohol - Aromatic homomonocyclic 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)

ADRA1B Tclin Alpha-1B adrenergic receptor (1 Activities)

Discover Target: ADRA1B

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

ADRA1D Tclin Alpha-1D adrenergic receptor (1 Activities)

Discover Target: ADRA1D

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

ADRA1A Tclin Alpha-1A adrenergic receptor (1 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

ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)

Discover Target: ADRA1B

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

ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)

Discover Target: ADRA2B

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

ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

Discover Target: ADRA2C

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 248.280 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 248.063 Da
• Monoisotopic Mass: 248.063 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 317.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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