ONO-8590580 - Moligand™, ≥98% , Allosteric modulator of GABA A receptor α5 subunit, CAS No.1802661-73-9, Allosteric modulator of GABA A receptor α5 subunit

CAS: 1802661-73-9 Cat. No.: O412143 Summenformel: C₂₁H₂₁FN₆ Molekulargewicht: 376.4

GRADE & PURITY Moligand™, ≥98%

Synonyms

CHEMBL4581355 | CID 118278442 | 3-(cyclopropylmethyl)-6-fluoro-7-methyl-N-[5-(1-methylimidazol-4-yl)pyridin-2-yl]benzimidazol-5-amine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

ONO-8590580 is a negative allosteric modulator of GABAA α5.

Specifications

Synonyme

CHEMBL4581355 | CID 118278442 | 3-(cyclopropylmethyl)-6-fluoro-7-methyl-N-[5-(1-methylimidazol-4-yl)pyridin-2-yl]benzimidazol-5-amine

Spezifikationen & Reinheit

Moligand™, ≥98%

Biochemische und physiologische Mechanismen

ONO-8590580 is a negative allosteric modulator of GABAA α5.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

ALLOSTERIC MODULATOR

Mechanismus der Wirkung

Allosteric modulator of GABA A receptor α5 subunit

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 528766480
• Kanonisches Lächeln: CC1=C(C(=CC2=C1N=CN2CC3CC3)NC4=NC=C(C=C4)C5=CN(C=N5)C)F
• IUPAC Name: 3-(cyclopropylmethyl)-6-fluoro-7-methyl-N-[5-(1-methylimidazol-4-yl)pyridin-2-yl]benzimidazol-5-amine
• InChIKey: INGJMHPGMVUEKY-UHFFFAOYSA-N
• INCHI: 1S/C21H21FN6/c1-13-20(22)16(7-18-21(13)25-12-28(18)9-14-3-4-14)26-19-6-5-15(8-23-19)17-10-27(2)11-24-17/h5-8,10-12,14H,3-4,9H2,1-2H3,(H,23,26)
• Isomere SMILES: CC1=C(C(=CC2=C1N=CN2CC3CC3)NC4=NC=C(C=C4)C5=CN(C=N5)C)F
• MeSH-Eintrag: 1-(cyclopropylmethyl)-5-fluoro-4-methyl-N-(5-(1-methyl-1H-imidazol-4-yl)pyridin-2-yl)-1H-benzo(d)imidazol-6-amine;ONO-8590580
• Molekulargewicht: 376.4
• Reaxy-Rn: 28543005
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28543005&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: 2-halopyridines N-substituted imidazoles Imidolactams Benzenoids Heteroaromatic compounds Secondary amines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - 2-halopyridine - Imidolactam - Benzenoid - Pyridine - N-substituted imidazole - Heteroaromatic compound - Azole - Azacycle - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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 (2 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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

Zugehörige Ziele (nicht menschlich)

Rattus norvegicus (775804 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 376.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 376.181 Da
• Monoisotopic Mass: 376.181 Da
• Topological Polar Surface Area: 60.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 545.000
• 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