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Glucosylceramide synthase-IN-2

CAT: 0013-GTR19185930-01Size: 25 mgDry Ice: NoHazardous: No
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Description
Glucosylceramide synthase-IN-2 (T-690) is a potent, orally bioavailable, and brain-penetrant inhibitor of glucosylceramide synthase, with IC50 values of 15 nM (human) and 190 nM (mouse) . It functions via non-competitive inhibition and is a valuable research tool for studying glycosphingolipid metabolism in both cellular and animal models of related diseases.
CAS Number
2597958-02-4
Field of Research
Metabolism Research
Smiles
CC (C) (O) c1ccc (NC (=O) c2ccnn (-c3ccccc3OCC (F) (F) F) c2=O) cc1
Molecular Formula
C22H20F3N3O4
Molecular Weight
447.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Glucosylceramide synthase-IN-2
CAS Number2597958-02-4
PubChem CID155595153
IUPAC NameN-[4-(2-hydroxypropan-2-yl)phenyl]-3-oxo-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridazine-4-carboxamide
Molecular FormulaC22H20F3N3O4
Molecular Weight447.4
XLogP2.9
Topological Polar Surface Area91.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity758
SMILES
CC(C)(C1=CC=C(C=C1)NC(=O)C2=CC=NN(C2=O)C3=CC=CC=C3OCC(F)(F)F)O
InChI
InChI=1S/C22H20F3N3O4/c1-21(2,31)14-7-9-15(10-8-14)27-19(29)16-11-12-26-28(20(16)30)17-5-3-4-6-18(17)32-13-22(23,24)25/h3-12,31H,13H2,1-2H3,(H,27,29)
InChIKey
CQAPXPSWLDAVEG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Glucosylceramide synthase-IN-2
CAS: 2597958-02-4
CID: 155595153
Formula: C22H20F3N3O4
MW: 447.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight447.4
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass447.14059061
Monoisotopic Mass447.14059061
Topological Polar Surface Area91.2 Ų
Heavy Atom Count32
Formal Charge0
Complexity758
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS5805344Glucosylceramide synthase-IN-2
T61632-01Glucosylceramide synthase-IN-3
T62898-01Glucosylceramide synthase-IN-1
250505Glucosylceramide Synthase Antibody
T86511-01Glucosylceramide synthase-IN-4
365514UGCG (UDP Glucose Ceramide Glucosyltransferase , GCS, GLCT-1, Glucosylceramide Synthase, N-acylsphingosine D-glucosyltransferase)
MBS646139-01UGCG (UDP-glucose Ceramide Glucosyltransferase, Ceramide Glucosyltransferase, GLCT1, GLCT-1, Glucosylceramide Synthase, GCS, UDP-glucose:N-acylsphingosine D-glucosyltransferase)
135061-PEUGCG (UDP-glucose Ceramide Glucosyltransferase, Ceramide Glucosyltransferase, GLCT1, GLCT-1, Glucosylceramide Synthase, GCS, UDP-glucose:N-acylsphingosine D-glucosyltransferase) (PE)
MBS6139753-01UGCG (UDP-glucose Ceramide Glucosyltransferase, Ceramide Glucosyltransferase, GLCT1, GLCT-1, Glucosylceramide Synthase, GCS, UDP-glucose:N-acylsphingosine D-glucosyltransferase) APC
MBS6145056-01UGCG (UDP-glucose Ceramide Glucosyltransferase, Ceramide Glucosyltransferase, GLCT1, GLCT-1, Glucosylceramide Synthase, GCS, UDP-glucose:N-acylsphingosine D-glucosyltransferase) (Biotin)

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