LY2940680 - Moligand™, ≥99% , Smoothened homolog antagonist, CAS No.1258861-20-9, Smoothened homolog antagonist

CAS: 1258861-20-9 Cat. No.: L125247 Summenformel: C₂₆H₂₄F₄N₆O Molekulargewicht: 512.5 EG-Nummer: 806-539-5

GRADE & PURITY Moligand™, ≥99%

Synonyms

CCG-269788 | BCP9000881 | DTXSID50154986 | Taladegib (LY2940680) | EX-A156 | LY 2940680 | NCGC00263170-06 | J-515412 | 1258861-20-9 | DB12550 | UNII-QY8BWX1LJ5 | 1KS | IEISBKIVLDXSMZ-UHFFFAOYSA-N | MFCD21609264 | R06AD04 | Taladegib | HMS2230I06 | LY29406

Storage

Lagerung bei -20°C

Shipped In

Eistruhe + Eispads

Übersicht

LY2940680 bindet an den Smoothened (Smo)-Rezeptor und hemmt wirkungsvoll die Hedgehog (Hh)-Signalübertragung. Phase 1/2.

Specifications

Synonyme

CCG-269788 | BCP9000881 | DTXSID50154986 | Taladegib (LY2940680) | EX-A156 | LY 2940680 | NCGC00263170-06 | J-515412 | 1258861-20-9 | DB12550 | UNII-QY8BWX1LJ5 | 1KS | IEISBKIVLDXSMZ-UHFFFAOYSA-N | MFCD21609264 | R06AD04 | Taladegib | HMS2230I06 | LY29406

Spezifikationen & Reinheit

Moligand™, ≥99%

Biochemische und physiologische Mechanismen

Wirksamer Hemmstoff des Hedgehog-Signalweges. Smoothened-Antagonist. Hemmt das Wachstum von Krebszelllinien, die eine krankheitsrelevantexa0Smoothened-Genmutation enthalten. Hat Anti-Tumor-Aktivität in Tiermodellen.

Storage

Lagerung bei -20°C

Verschickt in

Eistruhe + Eispads

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Smoothened homolog antagonist

Hinweis

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Reinheit

≥99%

Produkteigenschaften

• ALogP: 4.3

Namen und Kennungen

• Pubchem Sid: 528765351
• Kanonisches Lächeln: CN1C(=CC=N1)C2=NN=C(C3=CC=CC=C32)N4CCC(CC4)N(C)C(=O)C5=C(C=C(C=C5)F)C(F)(F)F
• IUPAC Name: 4-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide
• InChIKey: SZBGQDXLNMELTB-UHFFFAOYSA-N
• INCHI: 1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
• Isomere SMILES: CN1C(=CC=N1)C2=NN=C(C3=CC=CC=C32)N4CCC(CC4)N(C)C(=O)C5=C(C=C(C=C5)F)C(F)(F)F
• Molekulargewicht: 512.5
• Reaxy-Rn: 20922603
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20922603&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalazines
• Alternative Parents: Trifluoromethylbenzenes 4-halobenzoic acids and derivatives Benzamides Dialkylarylamines Benzoyl derivatives Aminopyridazines Fluorobenzenes Piperidines Aryl fluorides Imidolactams Tertiary carboxylic acid amides Pyrazoles Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organic oxides Organofluorides Alkyl fluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Phthalazine - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Dialkylarylamine - Aminopyridazine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Piperidine - Pyridazine - Benzenoid - Tertiary carboxylic acid amide - Pyrazole - Azole - Heteroaromatic compound - Carboxamide group - Azacycle - Carboxylic acid derivative - Alkyl halide - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Organofluoride - Alkyl fluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phthalazines. These are compounds containing a phthalazine moiety, which consists of a benzene ring fused to a pyridazine, forming a 2,3-benzodiazine skeleton.
• 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 (2 Activities)

Discover Target: SMO

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

A2058 (690 Activities)

Explore this target

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

Daoy (570 Activities)

Explore this target

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

SMO Tclin Smoothened homolog (1371 Activities)

Discover Target: SMO

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

Zugehörige Ziele (nicht menschlich)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO 0.66 mg/mL (1.28 mM); Water <1 mg/mL (<1 mM); Ethanol 2 mg/mL (3.9 mM)
• Molekulargewicht: 512.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 512.195 Da
• Monoisotopic Mass: 512.195 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 794.000
• 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