ML 209

CAT: 0931-T37587-06Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-T37587-06Size:100 mg

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CAS Number

1334526-14-5

Target

ROR

Related Pathways

Metabolism

Purity

0.9987

Bioactivity

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.

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

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

(inverted exclamation markA)-ML 209

CAS Number	1334526-14-5
PubChem CID	53385590
IUPAC Name	3-(1,3-benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
Molecular Formula	C25H31NO6
Molecular Weight	441.5
XLogP	4.2
Topological Polar Surface Area	77.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	32
Formal Charge	0
Complexity	622

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

CAS: 1334526-14-5

CID: 53385590

Formula: C25H31NO6

MW: 441.5

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	441.5
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	441.21513771
Monoisotopic Mass	441.21513771
Topological Polar Surface Area	77.5 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	622
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
T24786-01	SG-209
T79230	JET-209
T5341-01	WYC-209
T2345-01	PTC-209
T31610	EK 209
TP2616-01	PLP (190-209)
T6178-01	PTC-209 hydrobromide
TP2583-01	Gp100:209-217
TMPK-01054-01	CD2 Protein, Cynomolgus, Recombinant (aa 25-209, His)
T22990	ML-090

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ML 209

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