Y16 - ≥98% , CAS No.429653-73-6

CAS: 429653-73-6 Cat. No.: Y413617 Molecular Weight: 384.43 EC Number: 806-385-9 PubChem CID: 989521
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GRADE & PURITY ≥98%
Synonyms
HY-12649 | MS-26325 | STL368063 | s6752 | 4-{3-[(3-methylbenzyl)oxy]benzylidene}-1-phenyl-3,5-pyrazolidinedione | A902766 | 4-[1-[3-(3-Methyl-benzyloxy)-phenyl]-methylidene]-1-phenyl-pyrazolidine-3,5-dione | (4E)-4-[[3-[(3-methylphenyl)methoxy]phenyl]meth
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
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Why this grade

≥98% 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

Information

Y16 Y16 is an inhibitor of G-protein-coupled Rho GEFs . It blocks the binding of LARG, a DBL-family Rho guanine nucleotide exchange factor, with Rho (Kd = 80 nM).


Targets

RhoGEFs


In vitro

Y16 binds to the junction site of the DH-PH domains of LARG with a ∼80 nM Kd and suppresses LARG catalyzed RhoA activation dose dependently. It is active in blocking the interaction of LARG and related G-protein–coupled Rho GEFs with RhoA without a detectable effect on other DBL family Rho GEFs, Rho effectors, or a RhoGAP. In cells, Y16 selectively inhibits serum-induced RhoA activity and RhoA-mediated signaling, effects that can be rescued by a constitutively active RhoA or ROCK mutant. By suppressing RhoA activity, Y16 inhibits mammary sphere formation of MCF7 breast cancer cells but does not affect the nontransforming MCF10A cells. Y16 works synergistically with Rhosin/G04, a Rho GTPase activation site inhibitor, in inhibiting LARG–RhoA interaction, RhoA activation, and RhoA-mediated signaling functions. Y16 effectively inhibits the growth, migration, and invasion activities of breast cancer cells.


Cell Research(from reference)

Cell lines:PC-3 cells 

Concentrations:10 μM 

Incubation Time:36 h 

Specifications

Synonyms
HY-12649 | MS-26325 | STL368063 | s6752 | 4-{3-[(3-methylbenzyl)oxy]benzylidene}-1-phenyl-3, 5-pyrazolidinedione | A902766 | 4-[1-[3-(3-Methyl-benzyloxy)-phenyl]-methylidene]-1-phenyl-pyrazolidine-3, 5-dione | (4E)-4-[[3-[(3-methylphenyl)methoxy]phenyl]meth
Specifications & Purity
≥98%
Biochemical and Physiological Mechanisms
Y16 is an inhibitor of G-protein-coupled Rho GEFs. It blocks the binding of LARG, a DBL-family Rho guanine nucleotide exchange factor, with Rho (Kd = 80 nM).
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
≥98%
Names and Identifiers
Pubchem Sid504760357
Pubchem Sid Urlhttps://pubchem.ncbi.nlm.nih.gov/substance/504760357
Canonical SmilesCC1=CC(=CC=C1)COC2=CC=CC(=C2)C=C3C(=O)NN(C3=O)C4=CC=CC=C4
IUPAC Name(4E)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
InChIKeyITMLWGWTDWJSRZ-PXLXIMEGSA-N
INCHI1S/C24H20N2O3/c1-17-7-5-9-19(13-17)16-29-21-12-6-8-18(14-21)15-22-23(27)25-26(24(22)28)20-10-3-2-4-11-20/h2-15H,16H2,1H3,(H,25,27)/b22-15+
Isomeric SMILES CC1=CC(=CC=C1)COC2=CC=CC(=C2)/C=C/3\C(=O)NN(C3=O)C4=CC=CC=C4
WGK Germany 3
PubChem CID 989521
Molecular Weight 384.43

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.

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📊 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
SuperclassBenzenoids
ClassPhenol ethers
SubclassNot available
Intermediate Tree Nodes Not available
Direct ParentPhenol ethers
Alternative Parents Phenoxy compounds  Toluenes  Alkyl aryl ethers  Pyrazolidinones  Carboxylic acid hydrazides  Azacyclic compounds  Organopnictogen compounds  Organonitrogen compounds  Organic oxides  Hydrocarbon derivatives  Carbonyl compounds  
Molecular FrameworkAromatic heteromonocyclic compounds
Substituents Phenoxy compound - Phenol ether - Alkyl aryl ether - Toluene - Monocyclic benzene moiety - Pyrazolidinone - Pyrazolidine - Carboxylic acid hydrazide - Azacycle - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
ARHGEF12 Tchem Rho guanine nucleotide exchange factor 12 (8 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR1H4 Tclin Bile acid receptor FXR (6228 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RHOA Tbio Transforming protein RhoA (190 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TRIO Tbio Triple functional domain protein (3 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ITSN1 Tbio Intersectin-1 (4 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ARHGEF12 Tchem Rho guanine nucleotide exchange factor 12 (11 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RHOA Tbio Rho GEF 11/Transforming protein RhoA (1 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RHOA Tbio A-kinase anchor protein 13/Transforming protein RhoA (1 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PKN1 Tchem Serine/threonine-protein kinase N1/Transforming protein RhoA (1 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RHOA Tbio RhoGEF 1/Transforming protein RhoA (12 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RHOA Tbio Rho GTPase-activating protein 35/Transforming protein RhoA (1 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RHOA Tbio Protein diaphanous homolog 1/Transforming protein RhoA (1 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ROCK2 Tclin Rho-associated protein kinase 2/Transforming protein RhoA (1 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RHOA Tbio Proto-oncogene DBL/Transforming protein RhoA (1 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Hdac6 Histone deacetylase 6 (222 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NIH3T3 (5395 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
rep Replicase polyprotein 1ab (378 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SARS-CoV-2 (38078 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:

Find and download the COA for your product by matching the lot number on the packaging.

6 results found

Lot NumberCertificate TypeDateItem
G2229387Certificate of AnalysisMay 12, 2025 Y413617
G2229388Certificate of AnalysisMay 12, 2025 Y413617
G2229389Certificate of AnalysisMay 12, 2025 Y413617
G2229390Certificate of AnalysisMay 12, 2025 Y413617
G2229391Certificate of AnalysisMay 12, 2025 Y413617
G2229408Certificate of AnalysisMay 12, 2025 Y413617
Chemical and Physical Properties
SolubilitySolubility (25°C) In vitro DMSO: 39 mg/mL (101.44 mM); Water: Insoluble; Ethanol: Insoluble;
Molecular Weight384.400 g/mol
XLogP34.700
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass384.147 Da
Monoisotopic Mass384.147 Da
Topological Polar Surface Area58.600 Ų
Heavy Atom Count29
Formal Charge0
Complexity626.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds1
Covalently-Bonded Unit Count1
Solution Calculators
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