TD-139 - Moligand™, 10mM in DMSO , Galectin-3 inhibitor, CAS No.1450824-22-2, Galectin-3 inhibitor

CAS: 1450824-22-2 Cat. No.: T421666 Molecular Weight: 648.64

GRADE & PURITY Moligand™, 10mM in DMSO

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 | Q27263259 | (2S,3R,4S,5R,6R)-4-[4-(3-Fluorophenyl)tri

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

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

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 | Q27263259 | (2S, 3R, 4S, 5R, 6R)-4-[4-(3-Fluorophenyl)tri

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

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).

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Galectin-3 inhibitor

Product Properties

• ALogP: 1.53
• hba_count: 6
• HBD Count: 6
• Rotatable Bond: 8

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 648.64

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Associated Targets(non-human)

Lgals3 Galectin-3 (98 Activities)

Discover Target: Lgals3

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

Mechanisms of Action

Chemical and Physical Properties

• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 154.16872224963
• Water(mg / mL) Max Solubility: ˂1
• Molecular Weight: 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