GB1107 - ≥99% , CAS No.1978336-61-6

CAS: 1978336-61-6 Cat. No.: G650676 Summenformel: C₂₀H₁₆Cl₂F₃N₃O₄S Molekulargewicht: 522.32 PubChem CID: 122443390

QUALITÄT & REINHEIT ≥99%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Übersicht

GB1107 is a potent, selective, orally active inhibitor of Galectin-3 (Gal-3) with a K d of 37 nM for human Galectin-3. GB1107 reduces human and mouse lung adenocarcinoma growth and blocks metastasis in the syngeneic model

In Vitro

Treatment with GB1107 (0-1 μM) increases tumor M1 macrophage polarization and CD8+ T cell infiltration in LLC cells by flow cytometric analysis. GB1107 potentiates the effects of a PD-L1 immune checkpoint inhibitor to increase expression of cytotoxic (IFN-γ, granzyme B, perforin-1, Fas ligand) and apoptotic (cleaved caspase-3) effector molecules. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

GB1107 (10 mg/kg, p.o., once daily from day 18-30 post implantation) treatment results in significantly reduced tumor growth and final tumor weights . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: CD-1 nude female mice received 3x10 6 human lung adenocarcinoma cells (A549) . Dosage: 10 mg/kg Administration: Oral once daily from day 18-30 post implantation. Result: Resulted in significantly reduced tumor growth and final tumor weights.

Form:Solid

IC50& Target:Kd: 37 nM (human Gal-3)

Spezifikationen

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

GB1107 is a potent, selective, orally active inhibitor of Galectin-3 (Gal-3) with a K d of 37 nM for human Galectin-3. GB1107 reduces human and mouse lung adenocarcinoma growth and blocks metastasis in the syngeneic model.

Storage

Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

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

Aktionsart

INHIBITOR

Reinheit

≥99%

Namen und Kennungen

Kanonisches Lächeln

C1=CC(=C(C=C1SC2C(C(C(C(O2)CO)O)N3C=C(N=N3)C4=CC(=C(C(=C4)F)F)F)O)Cl)Cl

IUPAC Name

(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

InChIKey

CSGJIUAIYDKFPC-DABHTEOTSA-N

INCHI

1S/C20H16Cl2F3N3O4S/c21-10-2-1-9(5-11(10)22)33-20-19(31)17(18(30)15(7-29)32-20)28-6-14(26-27-28)8-3-12(23)16(25)13(24)4-8/h1-6,15,17-20,29-31H,7H2/t15-,17+,18+,19-,20-/m1/s1

Isomere SMILES

C1=CC(=C(C=C1S[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)N3C=C(N=N3)C4=CC(=C(C(=C4)F)F)F)O)Cl)Cl

PubChem CID

122443390

Molekulargewicht

522.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azoles
      • Subclass Triazoles
        • Ebene5 Phenyltriazoles
          • Ebene6 Phenyl-1,2,3-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,3-triazoles
• Alternative Parents: Dichlorobenzenes Aryl thioethers Fluorobenzenes Oxanes Monosaccharides Aryl fluorides Aryl chlorides Monothioacetals Heteroaromatic compounds Secondary alcohols Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,3-triazole - Aryl thioether - 1,2-dichlorobenzene - Halobenzene - Fluorobenzene - Chlorobenzene - Benzenoid - Oxane - Monosaccharide - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Aryl chloride - Heteroaromatic compound - Monothioacetal - Secondary alcohol - Oxacycle - Azacycle - Sulfenyl compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alcohol - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by 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)

SLC6A3 Tclin Dopamine transporter (10535 Activities)

Discover Target: SLC6A3

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

CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)

Discover Target: CYP2C8

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

LGALS1 Tchem Galectin-1 (387 Activities)

Discover Target: LGALS1

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

LGALS9 Tchem Galectin-9 (186 Activities)

Discover Target: LGALS9

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

LGALS8 Tchem Galectin-8 (303 Activities)

Discover Target: LGALS8

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

LGALS4 Tchem Galectin-4 (139 Activities)

Discover Target: LGALS4

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

Zugehörige Ziele (nicht menschlich)

Lgals3 Galectin-3 (98 Activities)

Discover Target: Lgals3

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 50 mg/mL (95.73 mM; Need ultrasonic)
• Molekulargewicht: 522.299 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 521.019 Da
• Monoisotopic Mass: 521.019 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 656.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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

Häufig gestellte Fragen

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1978336-61-6, the molecular formula is C20H16Cl2F3N3O4S, and the molecular weight is 522.32 g/mol. InChIKey CSGJIUAIYDKFPC-DABHTEOTSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.