TAK-441 - Moligand™, ≥98% , Smoothened homolog antagonist, CAS No.1186231-83-3, Smoothened homolog antagonist

CAS: 1186231-83-3 Cat. No.: T614313 Summenformel: C₂₈H₃₁F₃N₄O₆ Molekulargewicht: 576.56 PubChem CID: 44187367

GRADE & PURITY Moligand™, ≥98%

Synonyms

LM2094; TAK441; TAK 441 | BCP20946 | 6-ethyl-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-1-methyl-4-oxo-5-phenacyl-3-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide | HY-16475 | TAK 441 | GTPL8200 | 6-ethyl-N-(1-(2-hydroxyacetyl)piperidin-4-yl)-1-me

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

TAK-441 is an active inhibitor of Hedgehog signaling(IC50 = 4.4 nM) with potent antitumor activity. TAK-441 suppresses transcription factor Gli1 mRNA expression and tumor growth.

Specifications

Synonyme

LM2094; TAK441; TAK 441 | BCP20946 | 6-ethyl-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-1-methyl-4-oxo-5-phenacyl-3-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide | HY-16475 | TAK 441 | GTPL8200 | 6-ethyl-N-(1-(2-hydroxyacetyl)piperidin-4-yl)-1-me

Spezifikationen & Reinheit

Moligand™, ≥98%

Storage

Protected from light,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

ANTAGONIST

Mechanismus der Wirkung

Smoothened homolog antagonist

Reinheit

≥98%

Produkteigenschaften

• ALogP: 2.6

Namen und Kennungen

• Pubchem Sid: 528767342
• Kanonisches Lächeln: CCC1=CC2=C(C(=C(N2C)C(=O)NC3CCN(CC3)C(=O)CO)OCC(F)(F)F)C(=O)N1CC(=O)C4=CC=CC=C4
• IUPAC Name: 6-ethyl-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-1-methyl-4-oxo-5-phenacyl-3-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide
• InChIKey: ZADWXQMNNVICKB-UHFFFAOYSA-N
• INCHI: 1S/C28H31F3N4O6/c1-3-19-13-20-23(27(40)35(19)14-21(37)17-7-5-4-6-8-17)25(41-16-28(29,30)31)24(33(20)2)26(39)32-18-9-11-34(12-10-18)22(38)15-36/h4-8,13,18,36H,3,9-12,14-16H2,1-2H3,(H,32,39)
• Isomere SMILES: CCC1=CC2=C(C(=C(N2C)C(=O)NC3CCN(CC3)C(=O)CO)OCC(F)(F)F)C(=O)N1CC(=O)C4=CC=CC=C4
• Alternative CAS-Nummer: 1186231-83-3
• PubChem CID: 44187367
• MeSH-Eintrag: TAK-441
• Molekulargewicht: 576.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: N-acylpiperidines Pyrrolopyridines Pyridinecarboxamides 2-heteroaryl carboxamides Aryl alkyl ketones Benzoyl derivatives Pyrrole carboxamides Alkyl aryl ethers Pyridinones N-methylpyrroles Heteroaromatic compounds Tertiary carboxylic acid amides Vinylogous amides Vinylogous esters Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Pyrrolopyridine - Pyridinecarboxamide - N-acyl-piperidine - Pyrrole-2-carboxylic acid or derivatives - 2-heteroaryl carboxamide - Pyrrole-2-carboxamide - Aryl alkyl ketone - Benzoyl - Alkyl aryl ether - Pyridinone - Pyridine - Substituted pyrrole - Benzenoid - Piperidine - N-methylpyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous ester - Vinylogous amide - Tertiary carboxylic acid amide - Pyrrole - Secondary carboxylic acid amide - Carboxamide group - Lactam - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Azacycle - Primary alcohol - Alcohol - Organohalogen compound - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Alkyl fluoride - Alkyl halide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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)

SMO Tclin Smoothened homolog (1 Activities)

Discover Target: SMO

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

Zugehörige Ziele (nicht menschlich)

Canis familiaris (36305 Activities)

Explore this target

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

Mus musculus (284745 Activities)

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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

Shh Sonic hedgehog protein (356 Activities)

Discover Target: Shh

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Light Sensitive
• Molekulargewicht: 576.600 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 576.22 Da
• Monoisotopic Mass: 576.22 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1020.000
• 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