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Chemical structure of SMS2-IN-1

GC65364

SMS2-IN-1

Also known as (1-methylcyclopropyl) 4-[3-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxypropyl]piperidine-1-carboxylate

SMS2-IN-1 is a potent and highly selective sphingomyelin synthase 2 (SMS2) inhibitor with an IC50 of 6·5 nM and a Kd of 37 nM

ChemicalCAS2098890-15-2MW681.67FormulaC34H37F6N3O5
CAS number
2098890-15-2
Molecular weight
681.67
Formula
C34H37F6N3O5
Solubility
DMSO ： 27·78 mg/mL (40·75 mM; Need ultrasonic)
InChIKey
JDQOICVJUDEXEQ-UHFFFAOYSA-N
Catalogue number
GC65364
Brand
GLPBIO
Computed properties PubChem CID 137628633 · XLogP 6.2 · TPSA 79.4 Ų · H-bond donors 0
XLogP
6.2
TPSA
79.4 Ų
H-bond donors
0
H-bond acceptors
11
Rotatable bonds
10
Heavy atoms
48

SMILES CC1(CC1)OC(=O)N2CCC(CC2)CCCOC3=C(C(=O)N(C4=CC=CC=C43)C)C(=O)N(C)CC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

Computed descriptors from PubChem (CID 137628633), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

Ordering in Israel

Lead time
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Pricing
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Documents
Lot certificate of analysis and manufacturer SDS are emailed with your order confirmation.
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