WAY-204688 - ≥99% , CAS No.796854-35-8

CAS: 796854-35-8 Cat. No.: W647115 Molecular Weight: 556.62 PubChem CID: 9829162
AVAILABLE TO ORDER
GRADE & PURITY ≥99%
Synonyms
HY-19498 | JZPONCMNBSEYQW-CQTOTRCISA-N | (2R)-2-((S)-(2-Methoxyphenyl)-(1-naphthyl)methyl)-2-methyl-3-oxo-3-(4-(3-(trifluoromethyl)phenyl)-1-piperidyl)propanenitrile | Piperidine, 1-((2S,3S)-2-cyano-3-(2-methoxyphenyl)-2-methyl-3-(1-naphthalenyl)-1-oxopro
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
 ·  off list, applied to all prices below.
Size
Status
Price
Qty
1mg
W647115-1mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$980.90
5mg
W647115-5mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$1,980.90
10mg
W647115-10mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$3,160.90
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Why this grade

≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

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

Specifications

Synonyms
HY-19498 | JZPONCMNBSEYQW-CQTOTRCISA-N | (2R)-2-((S)-(2-Methoxyphenyl)-(1-naphthyl)methyl)-2-methyl-3-oxo-3-(4-(3-(trifluoromethyl)phenyl)-1-piperidyl)propanenitrile | Piperidine, 1-((2S, 3S)-2-cyano-3-(2-methoxyphenyl)-2-methyl-3-(1-naphthalenyl)-1-oxopro
Specifications & Purity
≥99%
Biochemical and Physiological Mechanisms
WAY-204688 is an estrogen receptor ( ER-α ) selective, orally active inhibitor of NF-κB transcriptional activity with an IC 50 of 122u2009±u200930 nM for NF-κB-luciferase (NF-κB-luc) in HAECT-1 cells.
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Purity
≥99%
Names and Identifiers
Canonical SmilesCC(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
InChIKeyJZPONCMNBSEYQW-CQTOTRCISA-N
INCHI1S/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

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassPiperidines
SubclassPhenylpiperidines
Intermediate Tree Nodes Not available
Direct ParentPhenylpiperidines
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 FrameworkAromatic 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
DescriptionThis 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
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
ESR1 Tclin Estrogen receptor alpha (17718 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ESR2 Tclin Estrogen receptor beta (9272 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
SolubilityDMSO : 100 mg/mL (179.66 mM; Need ultrasonic)
Molecular Weight556.600 g/mol
XLogP37.800
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass556.234 Da
Monoisotopic Mass556.234 Da
Topological Polar Surface Area53.300 Ų
Heavy Atom Count41
Formal Charge0
Complexity938.000
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
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