Y16 - ≥98% , CAS No.429653-73-6

CAS: 429653-73-6 Cat. No.: Y413617 Formula: C₂₄H₂₀N₂O₃ Peso molecolare: 384.43 Numero EC: 806-385-9 PubChem CID: 989521

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

Panoramica

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

Sinonimi

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

Specifiche e purezza

≥98%

Meccanismi biochimici e fisiologici

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).

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 504760357
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760357
• Sorrisi canonici: CC1=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
• InChIKey: ITMLWGWTDWJSRZ-PXLXIMEGSA-N
• INCHI: 1S/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+
• Isomeri SMILES: CC1=CC(=CC=C1)COC2=CC=CC(=C2)/C=C/3\C(=O)NN(C3=O)C4=CC=CC=C4
• WGK Germania: 3
• PubChem CID: 989521
• Peso molecolare: 384.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol 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 Framework: Aromatic 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
• Descrizione: This 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Obiettivi associati (umani)

ARHGEF12 Tchem Rho guanine nucleotide exchange factor 12 (8 Activities)

Discover Target: ARHGEF12

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)

Discover Target: ROCK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MCF7 (126967 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RHOA Tbio Transforming protein RhoA (190 Activities)

Discover Target: RHOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TRIO Tbio Triple functional domain protein (3 Activities)

Discover Target: TRIO

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ITSN1 Tbio Intersectin-1 (4 Activities)

Discover Target: ITSN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ARHGEF12 Tchem Rho guanine nucleotide exchange factor 12 (11 Activities)

Discover Target: ARHGEF12

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RHOA Tbio Rho GEF 11/Transforming protein RhoA (1 Activities)

Discover Target: RHOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RHOA Tbio A-kinase anchor protein 13/Transforming protein RhoA (1 Activities)

Discover Target: RHOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PKN1 Tchem Serine/threonine-protein kinase N1/Transforming protein RhoA (1 Activities)

Discover Target: PKN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RHOA Tbio RhoGEF 1/Transforming protein RhoA (12 Activities)

Discover Target: RHOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RHOA Tbio Rho GTPase-activating protein 35/Transforming protein RhoA (1 Activities)

Discover Target: RHOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RHOA Tbio Protein diaphanous homolog 1/Transforming protein RhoA (1 Activities)

Discover Target: RHOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ROCK2 Tclin Rho-associated protein kinase 2/Transforming protein RhoA (1 Activities)

Discover Target: ROCK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RHOA Tbio Proto-oncogene DBL/Transforming protein RhoA (1 Activities)

Discover Target: RHOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Obiettivi associati (non umani)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NIH3T3 (5395 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SARS-CoV-2 (38078 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solubility (25°C) In vitro DMSO: 39 mg/mL (101.44 mM); Water: Insoluble; Ethanol: Insoluble
• Peso molecolare: 384.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 384.147 Da
• Monoisotopic Mass: 384.147 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 626.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 429653-73-6, the molecular formula is C24H20N2O3, and the molecular weight is 384.43 g/mol. InChIKey ITMLWGWTDWJSRZ-PXLXIMEGSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.