TD-139 - Moligand™, ≥99% , Galectin-3 inhibitor, CAS No.1450824-22-2, Galectin-3 inhibitor

CAS: 1450824-22-2 Cat. No.: T412406 Peso molecular: 648.64

GRADE & PURITY Moligand™, ≥99%

Synonyms

GB 0139 | TD2 | 3-Deoxy-3-[4-(3-Fluorophenyl)-1h-1,2,3-Triazol-1-Yl]-Beta-D-Galactopyranosyl 3-Deoxy-3-[4-(3-Fluorophenyl)-1h-1,2,3-Triazol-1-Yl]-1-Thio-Beta-D-Galactopyranoside | 60Y0GUO72B | AC-719 | (2R,2'R,3R,3'R,4S,4'S,5R,5'R,6S,6'S)-6,6'-Thiobis(4-(

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

Information

TD-139 TD-139 (GB0-139) is a potent and selective inhibitor of galectin-3 with Kd of 0.036 µM over galectin-1 and galectin-7 with Kd of 2.2 µM and 32 µM, respectively. TD-139 is used potentially for the treatment of idiopathic pulmonary fibrosis (IPF).

Targets

galectin-3 (Cell-free assay); galectin-1 (Cell-free assay); galectin-7 (Cell-free assay) 0.036 μM(Kd); 2.2 μM(Kd); 32 μM(Kd)

Specifications

Sinónimos

GB 0139 | TD2 | 3-Deoxy-3-[4-(3-Fluorophenyl)-1h-1, 2, 3-Triazol-1-Yl]-Beta-D-Galactopyranosyl 3-Deoxy-3-[4-(3-Fluorophenyl)-1h-1, 2, 3-Triazol-1-Yl]-1-Thio-Beta-D-Galactopyranoside | 60Y0GUO72B | AC-719 | (2R, 2'R, 3R, 3'R, 4S, 4'S, 5R, 5'R, 6S, 6'S)-6, 6'-Thiobis(4-(

Especificaciones y pureza

Moligand™, ≥99%

Mecanismos bioquímicos y fisiológicos

TD-139 (GB0-139) is a potent and selective inhibitor of galectin-3 with Kd of 0.036 µM over galectin-1 and galectin-7 with Kd of 2.2 µM and 32 µM, respectively. TD-139 is used potentially for the treatment of idiopathic pulmonary fibrosis (IPF).

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Galectin-3 inhibitor

Pureza

≥99%

Propiedades del producto

• ALogP: 1.53
• hba_count: 6
• Recuento HBD: 6
• Enlace rotable: 8

Nombres e identificadores

• Sonrisas canónicas: OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2cccc(F)c2)[C@H](O)[C@H]([C@H]1O)n1cc(nn1)-c1cccc(F)c1
• IUPAC Name: (2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
• InChIKey: YGIDGBAHDZEYMT-MQFIMZJJSA-N
• INCHI: 1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
• Isómeros SMILES: C1=CC(=CC(=C1)F)C2=CN(N=N2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)N5C=C(N=N5)C6=CC(=CC=C6)F)O)CO)O
• Peso molecular: 648.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Disaccharides
• Alternative Parents: Phenyl-1,2,3-triazoles Fluorobenzenes Oxanes Aryl fluorides Monothioacetals Heteroaromatic compounds Secondary alcohols Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Disaccharide - Phenyltriazole - Phenyl-1,2,3-triazole - Fluorobenzene - Halobenzene - Benzenoid - Oxane - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - 1,2,3-triazole - Triazole - Azole - Monothioacetal - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Sulfenyl compound - Azacycle - Hydrocarbon derivative - Alcohol - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organosulfur compound - Primary alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as disaccharides. These are compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units.
• 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

Objetivos asociados (no humanos)

Lgals3 Galectin-3 (98 Activities)

Discover Target: Lgals3

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 100 mg/mL (154.16 mM); Water: ˂1 mg/mL Ethanol: ˂1 mg/mL
• Sensibilidad: Moisture sensitive
• DMSO (mg/ml) Solubilidad máxima: 100
• DMSO (mM) Solubilidad máxima: 154.16872224963
• Agua (mg/ml) Solubilidad máxima: ˂1
• Peso molecular: 648.600 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 8
• Exact Mass: 648.181 Da
• Monoisotopic Mass: 648.181 Da
• Topological Polar Surface Area: 227.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 903.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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