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ML 209

CAT: 1410-M34963-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M34963-02Size:5 mg
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Description
ML-209 is an antagonist of retinoic acid receptor-related orphan receptor γt (RORγt; IC50= 1.1 μM in a reporter assay) .1It inhibits RORγt-induced transcription in HEK293T cells expressing the human receptor (IC50= 300 nM) . ML-209 inhibits RORγt-dependent differentiation of isolated na?ve cord blood human CD4+T cells into Th17 T helper cells.
CAS Number
1334526-14-5
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
441.52
Molecular Formula
C25H31NO6
Notes
Research use only, not for human use.
Receptor
ROR

Chemical Information

(inverted exclamation markA)-ML 209
CAS Number1334526-14-5
PubChem CID53385590
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
Molecular FormulaC25H31NO6
Molecular Weight441.5
XLogP4.2
Topological Polar Surface Area77.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity622
SMILES
C[C@@H]1C[C@@H](CN(C1)C(=O)CC(C2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4OC)OC)O)C
InChI
InChI=1S/C25H31NO6/c1-15-7-16(2)13-26(12-15)24(28)11-19(17-5-6-21-22(8-17)32-14-31-21)25-20(27)9-18(29-3)10-23(25)30-4/h5-6,8-10,15-16,19,27H,7,11-14H2,1-4H3/t15-,16+,19?
InChIKey
YEKVAIMYYCZDLI-MCPYQZEQSA-N
Chemical Structure
2D Structure
2D structure of (inverted exclamation markA)-ML 209
CAS: 1334526-14-5
CID: 53385590
Formula: C25H31NO6
MW: 441.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.5
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass441.21513771
Monoisotopic Mass441.21513771
Topological Polar Surface Area77.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity622
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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