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PPARγ/δ modulator 1

CAT: 0804-HY-147757Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-147757Size:1 Each
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Description
PPARγ/δ modulator 1 (compound 3e) is a potent PPAR modulator. PPARγ/δ modulator 1 is a PPARδ antagonist and a PPARγ partial agonist , with Ki values of 14.4 nM and 5.31 μM, respectively. PPARγ/δ modulator 1 has the EC50 of 7.3 and 12.6 μM for PPARδ corepression and adiponectin production, respectively[1].
CAS Number
2089159-00-0
UNSPSC
12352005
Target
PPAR
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Metabolic Enzyme/Protease; Vitamin D Related/Nuclear Receptor
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/pparγ-δ-modulator-1.html
Solubility
10 mM in DMSO
Smiles
O[C@H]1[C@H]([C@@H]([Se][C@@H]1C(NC)=O)N2C3=C(N=C2)C(NCC4=CC=CC(I)=C4)=NC(Cl)=N3)O
Molecular Formula
C18H18ClIN6O3Se
Molecular Weight
607.69
References & Citations
[1]An S, et al. Selenium bioisosteric replacement of adenosine derivatives promoting adiponectin secretion increases the binding affinity to peroxisome proliferator-activated receptor δ. Bioorg Med Chem. 2020 Jan 1;28 (1) :115226.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PPARγ; PPARδ

Chemical Information

PPAR|A/|A modulator 1
CAS Number2089159-00-0
PubChem CID137651751
IUPAC Name(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methylselenolane-2-carboxamide
Molecular FormulaC18H18ClIN6O3Se
Molecular Weight607.7
Topological Polar Surface Area125
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity626
SMILES
CNC(=O)[C@@H]1[C@H]([C@H]([C@@H]([Se]1)N2C=NC3=C(N=C(N=C32)Cl)NCC4=CC(=CC=C4)I)O)O
InChI
InChI=1S/C18H18ClIN6O3Se/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
InChIKey
JTDCLAWQNXCGLV-PFHKOEEOSA-N
Chemical Structure
2D Structure
2D structure of PPAR|A/|A modulator 1
CAS: 2089159-00-0
CID: 137651751
Formula: C18H18ClIN6O3Se
MW: 607.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight607.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass607.93389
Monoisotopic Mass607.93389
Topological Polar Surface Area125 Ų
Heavy Atom Count30
Formal Charge0
Complexity626
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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