Brimonidine Tartrate - Moligand™, 10mM in DMSO , CAS No.70359-46-5

CAS: 70359-46-5 Cat. No.: B580317 Molecular Weight: 442.23 EC Number: 629-848-5

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

Brimonidine tartarate | Lumify | 4S9CL2DY2H | BRIMONIDINE TARTRATE | Brominide tartrate | UK-14304-18 | Alphagan | Qoliana | AGN 190342LF | AGN 190342-LF | Brimonidine L-Tartrate | Bromoxidine tartrate | UNII-4S9CL2DY2H

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Brimonidine tartrate is a quinoxaline derivative and adrenergic α-2 receptor agonist (EC50: 0.45 nM) that is used to manage intraocular pressure associated with open-angle glaucoma or ocular hypertension

Specifications

Synonyms

Brimonidine tartarate | Lumify | 4S9CL2DY2H | BRIMONIDINE TARTRATE | Brominide tartrate | UK-14304-18 | Alphagan | Qoliana | AGN 190342LF | AGN 190342-LF | Brimonidine L-Tartrate | Bromoxidine tartrate | UNII-4S9CL2DY2H

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

Water-soluble form ofUK 14, 304. Fullα2adrenergic agonist. Centrally active following systemic administrationin vivo.

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™

Names and Identifiers

• Canonical Smiles: C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br.C(C(C(=O)O)O)(C(=O)O)O
• IUPAC Name: 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
• InChIKey: QZHBYNSSDLTCRG-LREBCSMRSA-N
• INCHI: 1S/C11H10BrN5.C4H6O6/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8;5-1(3(7)8)2(6)4(9)10/h1-4H,5-6H2,(H2,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
• Isomeric SMILES: C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
• Molecular Weight: 442.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Sugar acids and derivatives Short-chain hydroxy acids and derivatives Beta hydroxy acids and derivatives Pyrazines Benzenoids Dicarboxylic acids and derivatives Alpha hydroxy acids and derivatives Aryl bromides Monosaccharides Fatty acids and conjugates Imidazolines Heteroaromatic compounds Guanidines Secondary alcohols 1,2-diols Carboxylic acids Carboximidamides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: Quinoxaline - Short-chain hydroxy acid - Sugar acid - Beta-hydroxy acid - Dicarboxylic acid or derivatives - Fatty acid - Hydroxy acid - Benzenoid - Pyrazine - Monosaccharide - Aryl halide - Aryl bromide - Alpha-hydroxy acid - Heteroaromatic compound - 2-imidazoline - 1,2-diol - Guanidine - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic oxygen compound - Alcohol - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organooxygen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
• 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)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

Discover Target: ADRB2

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

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

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

Discover Target: AGTR1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

Discover Target: S1PR1

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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C5AR1 Tclin C5a anaphylatoxin chemotactic receptor (2677 Activities)

Discover Target: C5AR1

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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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U2OS (164939 Activities)

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CX3CR1 Tchem C-X3-C chemokine receptor 1 (1686 Activities)

Discover Target: CX3CR1

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

FPR2 Tchem Lipoxin A4 receptor (3472 Activities)

Discover Target: FPR2

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

FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)

Discover Target: FFAR4

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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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GPR35 Tchem G-protein coupled receptor 35 (2643 Activities)

Discover Target: GPR35

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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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HEK-293T (167025 Activities)

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Associated Targets(non-human)

Aplnr Apelin receptor (201 Activities)

Discover Target: Aplnr

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Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

Gpr119 Glucose-dependent insulinotropic receptor (270 Activities)

Discover Target: Gpr119

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SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 22.11, Max Conc. mM: 50；DMSO 88 mg/mL (199.00 mM)；Water 22 mg/mL (49.75 mM)
• Sensitivity: moisture sensitive
• Melt Point(°C): 207.5°C
• Molecular Weight: 442.220 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 441.028 Da
• Monoisotopic Mass: 441.028 Da
• Topological Polar Surface Area: 177.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 442.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 2

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