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ARN-6039

CAT: 0013-GTR19199482-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199482-01Size:25 mg
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Description
ARN-6039 is an orally bioavailable RORγ inverse agonist developed for autoimmune neuroinflammatory demyelinating disease research. It inhibits RORγ activity, demonstrated by an IC50 of 360 nM in a cellular reporter assay and 220 nM in suppressing IL-17 release from primary CD4+ T cells. This tool compound is used in vitro and in vivo to study Th17 cell biology and autoimmune disease mechanisms.
CAS Number
1675206-11-7
Field of Research
Metabolism Research
Smiles
COc1cc2C (=O) C (Cc3ncccc3C (F) (F) F) Cc2cc1N1CCOCC1
Molecular Formula
C21H21F3N2O3
Molecular Weight
406.40
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

6-methoxy-5-morpholino-2-((3-(trifluoromethyl)pyridin-2-yl)methyl)-2,3-dihydro-1H-inden-1-one
CAS Number1675206-11-7
PubChem CID117940165
IUPAC Name6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one
Molecular FormulaC21H21F3N2O3
Molecular Weight406.4
XLogP3.2
Topological Polar Surface Area51.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity582
SMILES
COC1=C(C=C2CC(C(=O)C2=C1)CC3=C(C=CC=N3)C(F)(F)F)N4CCOCC4
InChI
InChI=1S/C21H21F3N2O3/c1-28-19-12-15-13(11-18(19)26-5-7-29-8-6-26)9-14(20(15)27)10-17-16(21(22,23)24)3-2-4-25-17/h2-4,11-12,14H,5-10H2,1H3
InChIKey
CQSDLVKTQRLMJB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-methoxy-5-morpholino-2-((3-(trifluoromethyl)pyridin-2-yl)methyl)-2,3-dihydro-1H-inden-1-one
CAS: 1675206-11-7
CID: 117940165
Formula: C21H21F3N2O3
MW: 406.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.4
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass406.15042702
Monoisotopic Mass406.15042702
Topological Polar Surface Area51.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity582
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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