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Chemical structure of SMS2-IN-2

GC65300

SMS2-IN-2

Also known as 4-[(2-chloro-5-fluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine

SMS2-IN-2 is a potent, highly selective and orally active sphingomyelin synthase 2 (SMS2) inhibitor, with IC50s of 100 nM and 56 μM for SMS2 and SMS1, respectively

ChemicalCAS2241838-28-6MW369.78FormulaC19H13ClFN3O2
CAS number
2241838-28-6
Molecular weight
369.78
Formula
C19H13ClFN3O2
Solubility
DMSO ： 125 mg/mL (338·04 mM; Need ultrasonic)
InChIKey
VZWFUUUUCXTDJT-UHFFFAOYSA-N
Catalogue number
GC65300
Brand
GLPBIO
Computed properties PubChem CID 134813905 · XLogP 4.7 · TPSA 60.2 Ų · H-bond donors 1
XLogP
4.7
TPSA
60.2 Ų
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
5
Heavy atoms
26

SMILES C1=CC2=C(C(=C1)OCC3=C(C=CC(=C3)F)Cl)C(=NO2)NC4=CN=CC=C4

Computed descriptors from PubChem (CID 134813905), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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