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Ibiglustat hydrochloride

CAT: 0013-GTR19209636-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209636-01Size:25 mg
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Description
Ibiglustat hydrochloride is a potent, selective inhibitor of glucosylceramide synthase (GCS), also known as ceramide glucosyltransferase. This small molecule is utilized in research to investigate lysosomal storage disorders, such as Gaucher disease, and has been studied in both cellular and animal models to modulate glycosphingolipid biosynthesis.
CAS Number
1629063-79-1
Field of Research
Metabolism Research
Smiles
Cl.CC (C) (NC (=O) O[C@@H]1CN2CCC1CC2) c1csc (n1) -c1ccc (F) cc1
Molecular Formula
C20H25ClFN3O2S
Molecular Weight
425.95
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ibiglustat hydrochloride
CAS Number1629063-79-1
PubChem CID91618134
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate;hydrochloride
Molecular FormulaC20H25ClFN3O2S
Molecular Weight425.9
Topological Polar Surface Area82.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity533
SMILES
CC(C)(C1=CSC(=N1)C2=CC=C(C=C2)F)NC(=O)O[C@@H]3CN4CCC3CC4.Cl
InChI
InChI=1S/C20H24FN3O2S.ClH/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24;/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25);1H/t16-;/m1./s1
InChIKey
OTUWNTGDKASFHL-PKLMIRHRSA-N
Chemical Structure
2D Structure
2D structure of Ibiglustat hydrochloride
CAS: 1629063-79-1
CID: 91618134
Formula: C20H25ClFN3O2S
MW: 425.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight425.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass425.1340041
Monoisotopic Mass425.1340041
Topological Polar Surface Area82.7 Ų
Heavy Atom Count28
Formal Charge0
Complexity533
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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