RO4938581 - Moligand™ , 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 α5 subunit, CAS No.R613248, 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 α5 subunit

CAS: R613248 Cat. No.: R613248 PubChem CID: 11624499

GRADE & PURITY Moligand™

Synonyms

J-690380 | ZK5NA2M82J | 3-Bromo-10-(difluoromethyl)-9H-imidazo(1,5-a)(1,2,4)triazolo(1,5-d)(1,4)benzodiazepine | AFJRYPJIKHMNGL-UHFFFAOYSA-N | 15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentaazatetracyclo[11.4.0.0^{2,6}.0^{8,12}]heptadeca-1(13),3,5,9,11,14,16

Storage

Room temperature

Specifications

Synonyme

J-690380 | ZK5NA2M82J | 3-Bromo-10-(difluoromethyl)-9H-imidazo(1,5-a)(1,2,4)triazolo(1,5-d)(1,4)benzodiazepine | AFJRYPJIKHMNGL-UHFFFAOYSA-N | 15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentaazatetracyclo[11.4.0.0^{2,6}.0^{8,12}]heptadeca-1(13),3,5,9,11,14,16

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

ALLOSTERIC MODULATOR

Mechanismus der Wirkung

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 α5 subunit

Namen und Kennungen

• Kanonisches Lächeln: Brc1ccc2c(c1)c1ncnn1Cc1n2cnc1C(F)F
• IUPAC Name: 15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentaazatetracyclo[11.4.0.0^{2,6}.0^{8,12}]heptadeca-1(17),3,5,9,11,13,15-heptaene
• InChIKey: AFJRYPJIKHMNGL-UHFFFAOYSA-N
• INCHI: 1S/C13H8BrF2N5/c14-7-1-2-9-8(3-7)13-17-5-19-21(13)4-10-11(12(15)16)18-6-20(9)10/h1-3,5-6,12H,4H2
• Isomere SMILES: C1C2=C(N=CN2C3=C(C=C(C=C3)Br)C4=NC=NN41)C(F)F
• PubChem CID: 11624499

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazo[1,5-a][1,4]benzodiazepines
• Alternative Parents: 1,4-diazepines N-substituted imidazoles Benzenoids Aryl bromides Triazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo[1,5-a][1,4]benzodiazepine - Para-diazepine - Aryl bromide - Aryl halide - N-substituted imidazole - Benzenoid - 1,2,4-triazole - Imidazole - Azole - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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

Discover Target: GABRA1

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

GABRA3 Tclin Gamma-aminobutyric acid receptor subunit alpha-3 (1 Activities)

Discover Target: GABRA3

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

GABRA5 Tclin Gamma-aminobutyric acid receptor subunit alpha-5 (1 Activities)

Discover Target: GABRA5

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

GABRA2 Tclin Gamma-aminobutyric acid receptor subunit alpha-2 (1 Activities)

Discover Target: GABRA2

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

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

Discover Target: GABRA1

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

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

Discover Target: GABRA5

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

GABRA3 Tclin GABA receptor alpha-3 subunit (187 Activities)

Discover Target: GABRA3

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

GABRA2 Tclin GABA receptor alpha-2 subunit (271 Activities)

Discover Target: GABRA2

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

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

Discover Target: GABRG2

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

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

Discover Target: GABRA1

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

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

Discover Target: GABRG2

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

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

Discover Target: GABRG2

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

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

Discover Target: GABRB2

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

Zugehörige Ziele (nicht menschlich)

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

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

Cynomolgus monkey (4946 Activities)

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

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

Discover Target: Gabrg2

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 352.140 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 350.993 Da
• Monoisotopic Mass: 350.993 Da
• Topological Polar Surface Area: 48.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 401.000
• 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