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Chemical structure of Glucosylceramide synthase-IN-1

GC64834

Glucosylceramide synthase-IN-1

Also known as 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

Glucosylceramide synthase-IN-1 (T-036) a potent, brain-penetrant and orally active glucosylceramide synthase (GCS) inhibitor with IC50s of 31 nM and 51 nM for human GCS and mouse GCS, respectively

ChemicalCAS2601393-20-6MW460.42FormulaC24H20F4N2O3
CAS number
2601393-20-6
Molecular weight
460.42
Formula
C24H20F4N2O3
Solubility
DMSO : 100 mg/mL (217·19 mM; Need ultrasonic)
InChIKey
OAZAPIKYVGRNCO-UHFFFAOYSA-N
Catalogue number
GC64834
Brand
GLPBIO
Computed properties PubChem CID 155595464 · XLogP 4 · TPSA 62.7 Ų · H-bond donors 1
XLogP
4
TPSA
62.7 Ų
H-bond donors
1
H-bond acceptors
8
Rotatable bonds
5
Heavy atoms
33

SMILES CC(C)(C1=CC=C(C=C1)N2CC3=C(C2=O)C=CN=C3C4=C(C=C(C=C4)F)OCC(F)(F)F)O

Computed descriptors from PubChem (CID 155595464), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Documents
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