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Chemical structure of Velusetrag

GC63251

Velusetrag

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

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

ChemicalCAS866933-46-2MW504.64FormulaC25H36N4O5S
CAS number
866933-46-2
Molecular weight
504.64
Formula
C25H36N4O5S
Solubility
DMSO ： 100 mg/mL (198·16 mM; Need ultrasonic)
InChIKey
HXLOHDZQBKCUCR-VTHDOGFWSA-N
Catalogue number
GC63251
Brand
GLPBIO
Computed properties PubChem CID 11842633 · XLogP 1.7 · TPSA 119 Ų · H-bond donors 2
XLogP
1.7
TPSA
119 Ų
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
8
Heavy atoms
35

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

Computed descriptors from PubChem (CID 11842633), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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