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Chemical structure of α-2,3-sialyltransferase-IN-1

GC31977

α-2,3-sialyltransferase-IN-1

Also known as (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

α-2,3-sialyltransferase-IN-1 (Lith-O-Asp analog) is a noncompetitive α-2,3-sialyltransferase inhibitor with an IC50 of 6 μM

ChemicalCAS881179-06-2MW491.66FormulaC28H45NO6
CAS number
881179-06-2
Molecular weight
491.66
Formula
C28H45NO6
Solubility
DMSO ： ≥ 103·7 mg/mL (210·92 mM)
InChIKey
NUUCRVJEHQBAKP-GCHQISOYSA-N
Catalogue number
GC31977
Brand
GLPBIO
Computed properties PubChem CID 11663206 · XLogP 3.2 · TPSA 127 Ų · H-bond donors 3
XLogP
3.2
TPSA
127 Ų
H-bond donors
3
H-bond acceptors
7
Rotatable bonds
9
Heavy atoms
35

SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)[C@@H](CC(=O)O)N)C)C

Computed descriptors from PubChem (CID 11663206), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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