680C91 - 10mM in DMSO , CAS No.163239-22-3

CAS: 163239-22-3 Cat. No.: C422004 Summenformel: C₁₅H₁₁FN₂ Molekulargewicht: 238.26 EG-Nummer: 803-131-9

GRADE & PURITY 10mM in DMSO

Synonyms

MS-23388 | 680C91 | s8997 | 1H-Indole, 6-fluoro-3-[2-(3-pyridinyl)ethenyl]-, (E)-; 6-Fluoro-3-[(1E)-2-(3-pyridinyl)ethenyl]-1H-indole | 6-Fluoro-3-[(1E)-2-(3-pyridinyl)ethenyl]-1H-indole | 6-fluoro-3-[(E)-2-(pyridin-3-yl)vinyl]-1H-indole | (e)-6-fluoro-3-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyme

MS-23388 | 680C91 | s8997 | 1H-Indole, 6-fluoro-3-[2-(3-pyridinyl)ethenyl]-, (E)-; 6-Fluoro-3-[(1E)-2-(3-pyridinyl)ethenyl]-1H-indole | 6-Fluoro-3-[(1E)-2-(3-pyridinyl)ethenyl]-1H-indole | 6-fluoro-3-[(E)-2-(pyridin-3-yl)vinyl]-1H-indole | (e)-6-fluoro-3-

Spezifikationen & Reinheit

10mM in DMSO

Biochemische und physiologische Mechanismen

Potent, selective, substrate competitive tryptophan 2,3-dioxygenase inhibitor (K i = 51 nM). Inhibits tryptophan catabolism. Increases brain tryptophan and serotonin levels in vivo. 680C91 is a potent inhibitor of tryptophan 2,3-dioxygenase (TDO), which d

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

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

Aktionsart

INHIBITOR

Namen und Kennungen

• Pubchem Sid: 528762606
• Kanonisches Lächeln: C1=CC(=CN=C1)C=CC2=CNC3=C2C=CC(=C3)F
• IUPAC Name: 6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1H-indole
• InChIKey: YBSDQTBCNYWBMX-ONEGZZNKSA-N
• INCHI: 1S/C15H11FN2/c16-13-5-6-14-12(10-18-15(14)8-13)4-3-11-2-1-7-17-9-11/h1-10,18H/b4-3+
• Isomere SMILES: C1=CC(=CN=C1)/C=C/C2=CNC3=C2C=CC(=C3)F
• Molekulargewicht: 238.26
• Reaxy-Rn: 30665526
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30665526&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Substituted pyrroles Pyridines and derivatives Benzenoids Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl fluoride - Aryl halide - Pyridine - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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)

TDO2 Tchem Tryptophan 2,3-dioxygenase (9 Activities)

Discover Target: TDO2

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

HEK293 (82097 Activities)

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

IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)

Discover Target: IDO1

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

Zugehörige Ziele (nicht menschlich)

Tdo2 Tryptophan 2,3-dioxygenase (8 Activities)

Discover Target: Tdo2

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

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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P815 (244 Activities)

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Plasma (328 Activities)

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

Ido1 Indoleamine 2,3-dioxygenase 1 (313 Activities)

Discover Target: Ido1

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 238.260 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 238.091 Da
• Monoisotopic Mass: 238.091 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 305.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1