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PNPLA3 modifier 1

CAT: 0931-T200310-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T200310-02Size:50 mg
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CAS Number
3036158-95-6
Target
Lipase, Others
Related Pathways
Metabolism, Others
Bioactivity
PNPLA3 Modifier 1 (Compound 10), a modifier of patatin-like phospholipase domain-containing protein 3 (pnpla3), exhibits a geometric mean EC50 of 4.9 nM.
Smiles
O=S1(=O)N([C@H]2CN(C(OC3=CC=C(Cl)C=C3)=O)CC(F)(F)C2)CCCC1
Molecular Formula
C16H19ClF2N2O4S
Molecular Weight
408.85
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PNPLA3 modifier 1
CAS Number3036158-95-6
PubChem CID171524039
IUPAC Name(4-chlorophenyl) (5R)-5-(1,1-dioxothiazinan-2-yl)-3,3-difluoropiperidine-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
Complexity620
SMILES
C1CCS(=O)(=O)N(C1)[C@@H]2CC(CN(C2)C(=O)OC3=CC=C(C=C3)Cl)(F)F
InChI
InChI=1S/C16H19ClF2N2O4S/c17-12-3-5-14(6-4-12)25-15(22)20-10-13(9-16(18,19)11-20)21-7-1-2-8-26(21,23)24/h3-6,13H,1-2,7-11H2/t13-/m1/s1
InChIKey
ZBDZZTVKBGVOPB-CYBMUJFWSA-N
Chemical Structure
2D Structure
2D structure of PNPLA3 modifier 1
CAS: 3036158-95-6
CID: 171524039
Formula: C16H19ClF2N2O4S
MW: 408.8
Interactive 3D Structure
Loading 3D structure...
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
Complexity620
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes