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Chemical structure of TD139

GC19350

TD139

Also known as (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

TD139 is a novel high-affinity inhibitor of the galectin-3 carbohydrate binding domain (Kd = 14 nM)

ChemicalCAS1450824-22-2MW648.64FormulaC28H30F2N6O8S
CAS number
1450824-22-2
Molecular weight
648.64
Formula
C28H30F2N6O8S
Solubility
DMSO ： 50 mg/mL (77·08 mM);Ethanol ： ≥ 3·33 mg/mL (5·13 mM);Water ： ＜ 0·1 mg/mL (insoluble)
InChIKey
YGIDGBAHDZEYMT-MQFIMZJJSA-N
Catalogue number
GC19350
Brand
GLPBIO
Computed properties PubChem CID 73774610 · XLogP 0.2 · TPSA 227 Ų · H-bond donors 6
XLogP
0.2
TPSA
227 Ų
H-bond donors
6
H-bond acceptors
15
Rotatable bonds
8
Heavy atoms
45

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

Computed descriptors from PubChem (CID 73774610), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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