Ro 15-4513 - Moligand™, ≥98%(HPLC) , Allosteric modulator of GABA A receptor α1 subunit;Allosteric modulator of GABA A receptor α2 subunit;Allosteric modulator of GABA A receptor α3 subunit;Allosteric modulator of GABA A receptor α4 subunit;Allosteric mod, Allosteric modulator of GABA A receptor α1 subunit;Allosteric modulator of GABA A receptor α2 subunit;Allosteric modulator of GABA A receptor α3 subunit;Allosteric modulator of GABA A receptor α4 subunit;Allosteric modulator of GABA A receptor α5 subunit;

CAS: 91917-65-6 Cat. No.: R287802 Formule: C₁₅H₁₄N₆O₃ Poids moléculaire: 326.31 PubChem CID: 5081

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

BRD-K82823076-001-01-8 | UNII-S5XGL82O5Y | [3H]Ro154513 | [3H]Ro15-4513 | Ro 154513 | Ro 15-4513 | 4H-Imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylic acid, 8-azido-5,6-dihydro-5-methyl-6-oxo-, ethyl ester | HMS3268D11 | SCHEMBL15009603 | Azidomazenil | BDB

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonymes

BRD-K82823076-001-01-8 | UNII-S5XGL82O5Y | [3H]Ro154513 | [3H]Ro15-4513 | Ro 154513 | Ro 15-4513 | 4H-Imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylic acid, 8-azido-5,6-dihydro-5-methyl-6-oxo-, ethyl ester | HMS3268D11 | SCHEMBL15009603 | Azidomazenil | BDB

Spécifications et pureté

Moligand™, ≥98%(HPLC)

Mécanismes biochimiques et physiologiques

High affinity benzodiazepine ligand. Kivalues are 3.1 and 5.3 nM for diazepam-insensitive (DI) and diazepam-sensitive (DS) benzodiazepine receptors respectively. Acts as partial inverse agonist at recombinant DSα1-,α2-,α3- andα5-GABAAreceptors. Displays p

Conditions de stockage de stockage

Store at 2-8°C,Desiccated

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ALLOSTERIC MODULATOR

Mécanisme d'action

Allosteric modulator of GABA A receptor α1 subunit;Allosteric modulator of GABA A receptor α2 subunit;Allosteric modulator of GABA A receptor α3 subunit;Allosteric modulator of GABA A receptor α4 subunit;Allosteric modulator of GABA A receptor α5 subunit;

Pureté

≥98%(HPLC)

Noms et identifiants

Sourires canoniques

CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)N=[N+]=[N-])C

IUPAC Name

ethyl 8-azido-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

InChIKey

CFSOJZTUTOQNIA-UHFFFAOYSA-N

INCHI

1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3

Isomères SMILES

CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)N=[N+]=[N-])C

WGK Allemagne

3

CAS alternatif

91917-65-6

PubChem CID

5081

Termes d'entrée MeSH

ethyl-8-azido-5,6-dihydro-5-methyl-6-oxo-4H-imidazo-1,4-benzodiazepine-3-carboxylate;Ro 15-4513;RO-154513;Ro15-4513

Poids moléculaire

326.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazo[1,5-a][1,4]benzodiazepines
• Alternative Parents: 1,4-diazepines Carbonylimidazoles N-substituted imidazoles Benzenoids Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Azo compounds Lactams Azo imides Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo[1,5-a][1,4]benzodiazepine - Para-diazepine - Imidazole-4-carbonyl group - Benzenoid - N-substituted imidazole - Azole - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Imidazole - Azo compound - Azo imide - Carboxamide group - Carboxylic acid ester - Lactam - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazo[1,5-a][1,4]benzodiazepines. These are compounds containing an imidazole ring and a 1,4-benzodiazepine ring system, both sharing one nitrogen atom.
• 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

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GABRA1 Tclin Gamma-aminobutyric acid receptor subunit alpha-1 (2 Activities)

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

GABRA3 Tclin Gamma-aminobutyric acid receptor subunit alpha-3 (0 Activities)

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GABRA4 Tclin Gamma-aminobutyric acid receptor subunit alpha-4 (0 Activities)

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GABRA5 Tclin Gamma-aminobutyric acid receptor subunit alpha-5 (2 Activities)

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

GABRA2 Tclin Gamma-aminobutyric acid receptor subunit alpha-2 (0 Activities)

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GABRA6 Tclin Gamma-aminobutyric acid receptor subunit alpha-6 (0 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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GABRA4 Tclin GABA receptor alpha-4 subunit (15 Activities)

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GABRA5 Tclin GABA receptor alpha-5 subunit (699 Activities)

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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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GABRG2 Tclin GABA-A receptor; alpha-3/beta-3/gamma-2 (1250 Activities)

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GABRA1 Tclin GABA-A receptor; alpha-1/beta-3/gamma-2 (1565 Activities)

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GABRG2 Tclin GABA-A receptor; alpha-5/beta-3/gamma-2 (1334 Activities)

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GABRG2 Tclin GABA-A receptor; alpha-2/beta-3/gamma-2 (949 Activities)

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GABRG2 Tclin GABA-A receptor; alpha-6/beta-3/gamma-2 (367 Activities)

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GABRB2 Tclin GABA A receptor alpha-2/beta-2/gamma-2 (194 Activities)

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GABRB2 Tclin GABA A receptor alpha-3/beta-2/gamma-2 (101 Activities)

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GABRG2 Tclin GABA A receptor alpha-4/beta-3/gamma-2 (109 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Gabrg2 GABA-A receptor; alpha-1/beta-2/gamma-2 (554 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:ethanol, Max Conc. mg/mL: 1.63, Max Conc. mM: 5; Solvent:DMSO, Max Conc. mg/mL: 3.26, Max Conc. mM: 10
• Poids moléculaire: 326.310 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 326.113 Da
• Monoisotopic Mass: 326.113 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 563.000
• 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