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ML 209

CAT: 0013-GTR19191157-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19191157-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ML-209 is a potent small molecule antagonist of the nuclear receptor RORγt, inhibiting its transcriptional activity with an IC50 of 300 nM in cellular assays. It effectively blocks the RORγt-dependent differentiation of naive human CD4+ T cells into pro-inflammatory Th17 cells, making it a valuable research tool for studying autoimmune and inflammatory diseases in both in vitro and in vivo contexts.
CAS Number
1334526-14-5
Product Name Alternative
ML 209, ML209, ML-209, RORγt
Field of Research
Metabolism Research
Purity
98.81% (May vary between batches)
Solubility
10% DMSO+90% Corn Oil:1.5 mg/mL (3.4 mM) ; DMSO:18.33 mg/mL (41.52 mM)
Smiles
C (CC (=O) N1C[C@@H] (C) C[C@@H] (C) C1) (C2=C (OC) C=C (OC) C=C2O) C=3C=C4C (=CC3) OCO4
Molecular Formula
C25H31NO6
Molecular Weight
441.52
Storage Conditions
-20°C
Notes
For research use only.

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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