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Chemical structure of Velusetrag hydrochloride

GC63252

Velusetrag hydrochloride

Also known as N-[(1S,5R)-8-[(2R)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide;hydrochloride

Velusetrag (TD-5108) hydrochloride is an orally active, potent and selective agonist of serotonin 5-HT4 receptor (5-HT4R), with a pKi of 7·7

ChemicalCAS866933-51-9MW541.1FormulaC25H37ClN4O5S
CAS number
866933-51-9
Molecular weight
541.1
Formula
C25H37ClN4O5S
Solubility
DMSO ： 220 mg/mL (406·58 mM; Need ultrasonic)
InChIKey
BLIKSWRONBYRDD-BCDHGJHMSA-N
Catalogue number
GC63252
Brand
GLPBIO
Computed properties PubChem CID 11842632 · TPSA 119 Ų · H-bond donors 3 · H-bond acceptors 7
TPSA
119 Ų
H-bond donors
3
H-bond acceptors
7
Rotatable bonds
8
Heavy atoms
36

SMILES CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3C[C@H]4CC[C@@H](C3)N4C[C@H](CN(C)S(=O)(=O)C)O.Cl

Computed descriptors from PubChem (CID 11842632), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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