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PNPLA3 degrader-1

CAT: 0931-T89334-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T89334-01Size:10 mg
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CAS Number
3036158-98-9
Bioactivity
PNPLA3 degrader-1 (Example 11) is a degrader of PNPLA3, demonstrating an EC50 of 8 nM. It is applicable in research pertaining to cirrhosis and hepatocellular carcinoma.
Smiles
O=S1(=O)N([C@H]2CN(C(OC3=CC=C(Cl)C=C3)=O)CC(F)(F)C2)CC[C@H]1C
Molecular Formula
C16H19ClF2N2O4S
Molecular Weight
408.85
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PNPLA3 degrader-1
CAS Number3036158-98-9
PubChem CID171523990
IUPAC Name(4-chlorophenyl) (5R)-3,3-difluoro-5-[(5R)-5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]piperidine-1-carboxylate
Molecular FormulaC16H19ClF2N2O4S
Molecular Weight408.8
XLogP3
Topological Polar Surface Area75.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity635
SMILES
C[C@@H]1CCN(S1(=O)=O)[C@@H]2CC(CN(C2)C(=O)OC3=CC=C(C=C3)Cl)(F)F
InChI
InChI=1S/C16H19ClF2N2O4S/c1-11-6-7-21(26(11,23)24)13-8-16(18,19)10-20(9-13)15(22)25-14-4-2-12(17)3-5-14/h2-5,11,13H,6-10H2,1H3/t11-,13-/m1/s1
InChIKey
LWZQGRRGKYWBQG-DGCLKSJQSA-N
Chemical Structure
2D Structure
2D structure of PNPLA3 degrader-1
CAS: 3036158-98-9
CID: 171523990
Formula: C16H19ClF2N2O4S
MW: 408.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.8
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass408.0722123
Monoisotopic Mass408.0722123
Topological Polar Surface Area75.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity635
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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