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Chemical structure of Simufilam dihydrochloride

GC25935

Simufilam dihydrochloride

Also known as 4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;dihydrochloride

Simufilam (PTI-125) Dihydrochloride is a small molecule modulator that preferentially binds altered FLNA and restores its native conformation, restoring receptor and synaptic activities and reducing its α7nAChR/TLR4 associations and downstream pathologies

ChemicalCAS2480226-06-8MW332.27FormulaC15H23Cl2N3O
CAS number
2480226-06-8
Molecular weight
332.27
Formula
C15H23Cl2N3O
Solubility
DMSO： 66 mg/mL (198·63 mM);Water： 66 mg/mL (198·63 mM);Ethanol： 4 mg/mL (12·04 mM)
InChIKey
IZIPGYSLPYPJDQ-UHFFFAOYSA-N
Catalogue number
GC25935
Brand
GLPBIO
Computed properties PubChem CID 155068887 · TPSA 35.6 Ų · H-bond donors 3 · H-bond acceptors 3
TPSA
35.6 Ų
H-bond donors
3
H-bond acceptors
3
Rotatable bonds
2
Heavy atoms
21

SMILES CN1CCC2(CC1)NCC(=O)N2CC3=CC=CC=C3.Cl.Cl

Computed descriptors from PubChem (CID 155068887), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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