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≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
WAY-204688 is an estrogen receptor ( ER-α ) selective, orally active inhibitor of NF-κB transcriptional activity with an IC 50 of 122 ± 30 nM for NF-κB-luciferase (NF-κB-luc) in HAECT-1 cells.
In Vitro
WAY-204688 is ER-dependenrt (activity seen only when hER is coexpressed with NF-κB-luciferase in human aortic endothelial cell lines (HAECT-1) cells). The interaction of WAY-204688 with ERα and ERβ is examined in vitro. WAY-204688 displaces [ 3 H]E2 from the ERα ligand binding domain protein (LBD) with IC 50 =2.43 μM and from the ERβ ligand binding domain protein (LBD) with IC 50 =1.5 μM. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
In Vivo
WAY-204688 (5 mg/kg per day, po daily for 5 weeks) is evaluated in vivo for the ability to inhibit four proinflammatory genes (MHC, invariant chain (MHI), VCAM-1, RANTES, and TNF-α). The effect of WAY-204688 on induction of the gene products and on uterine wet weight is compared to that of 17α-ethinyl 17β-estradiol (EE at 10 μg/kg per day) in the same paradigm. Further characterization of WAY-204688 is carried out in several preclinical models of inflammatory disease. In the Lewis rat adjuvant-induced arthritis model (AIA), WAY-204688 is active at a dose of 0.3 mg/kg per day, po . MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
IC50& Target:NF-κB-luc 122 nM (IC 50 , in HAECT-1 cell) NF-κB
| Canonical Smiles | CC(C#N)(C(C1=CC=CC=C1OC)C2=CC=CC3=CC=CC=C32)C(=O)N4CCC(CC4)C5=CC(=CC=C5)C(F)(F)F |
|---|---|
| IUPAC Name | (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propanenitrile |
| InChIKey | JZPONCMNBSEYQW-CQTOTRCISA-N |
| INCHI | 1S/C34H31F3N2O2/c1-33(22-38,32(40)39-19-17-23(18-20-39)25-11-7-12-26(21-25)34(35,36)37)31(29-14-5-6-16-30(29)41-2)28-15-8-10-24-9-3-4-13-27(24)28/h3-16,21,23,31H,17-20H2,1-2H3/t31-,33+/m0/s1 |
| Isomeric SMILES | C[C@@](C#N)([C@H](C1=CC=CC=C1OC)C2=CC=CC3=CC=CC=C32)C(=O)N4CCC(CC4)C5=CC(=CC=C5)C(F)(F)F |
| Alternate CAS | 796854-35-8 |
| PubChem CID | 9829162 |
| Molecular Weight | 556.62 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Piperidines |
| Subclass | Phenylpiperidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpiperidines |
| Alternative Parents | Trifluoromethylbenzenes Naphthalenes N-acylpiperidines Phenylpropanes Anisoles Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Tertiary carboxylic acid amides Azacyclic compounds Nitriles Alkyl fluorides Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylpiperidine - Trifluoromethylbenzene - Naphthalene - N-acyl-piperidine - Phenylpropane - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Azacycle - Carbonitrile - Nitrile - Organic oxygen compound - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Organic nitrogen compound - Organic oxide - Carbonyl group - Cyanide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. |
| External Descriptors | Not available |
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| Solubility | DMSO : 100 mg/mL (179.66 mM; Need ultrasonic) |
|---|---|
| Molecular Weight | 556.600 g/mol |
| XLogP3 | 7.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 556.234 Da |
| Monoisotopic Mass | 556.234 Da |
| Topological Polar Surface Area | 53.300 Ų |
| Heavy Atom Count | 41 |
| Formal Charge | 0 |
| Complexity | 938.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |