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TD-139 - 10mM in DMSO, high purity , CAS No.1450824-22-2, Galectin-3 inhibitor
Basic Description
Synonyms
TD139 | TD-139 | 1450824-22-2 | olitigaltin | TD 139 | GB0139 | GB-0139 | Olitigaltin [USAN] | 60Y0GUO72B | 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 | (2R
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 Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
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 Description
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)
Taxonomic Classification
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.
Product Properties
ALogP
1.53
HBD Count
6
Rotatable Bond
8
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
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
INCHI
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
InChIKey
YGIDGBAHDZEYMT-MQFIMZJJSA-N
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
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
PubChem CID
73774610
Molecular Weight
648.64
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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