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Chemical structure of Lurasidone metabolite 14326

GC33564

Lurasidone metabolite 14326

Also known as (1S,2S,6R,7S,8S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

An active metabolite of lurasidone

ChemicalCAS186204-33-1MW508.68FormulaC28H36N4O3S
CAS number
186204-33-1
Molecular weight
508.68
Formula
C28H36N4O3S
Solubility
Chloroform： soluble
InChIKey
JVTNTCYRWHASTQ-KBICSIMZSA-N
Catalogue number
GC33564
Brand
GLPBIO
Computed properties PubChem CID 92044455 · XLogP 3.8 · TPSA 105 Ų · H-bond donors 1
XLogP
3.8
TPSA
105 Ų
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
5
Heavy atoms
36

SMILES C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@H]7C[C@@H]([C@H]6C5=O)[C@H](C7)O

Computed descriptors from PubChem (CID 92044455), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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