ETC-159 - Moligand™, ≥98% , Inhibitor of porcupine O-acyltransferase, CAS No.1638250-96-0, Inhibitor of porcupine O-acyltransferase

CAS: 1638250-96-0 Cat. No.: E413550 Peso molecular: 391.38

GRADE & PURITY Moligand™, ≥98%

Synonyms

NSC809251 | NSC-809251 | 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide | ETC1922159 | ETC-1922159 | 5L854240DQ | GTPL11168 | HY-18988 | ETC159 | ETC-159 | UNII-5L854240DQ | 1,2,3,6-TETRAHYDRO-1,3-DIMETHYL-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

ETC-159 ETC-159 (ETC-1922159) is an orally available, potent porcupine inhibitor with an IC50 of 2.9 nM for inhibiting β-catenin reporter activity in STF3A cells.

Targets

Porcn

In vitro

ETC-159 treatment causes decreased abundance of Wnt3a-stabilized β-catenin protein in both mouse L cells and HEK293 cells. ETC-159 inhibits β-catenin signaling in response to multiple active Wnts. ETC-159 inhibits mouse PORCN with an IC50 of 18.1\u2009nM, whereas the IC50 for Xenopus Porcn is approximately fourfold higher (70\u2009nM).

In vivo

ETC-159 is orally bioavailable and effectively inhibits the growth of mouse mammary tumor virus-Wnt1 tumors. After a single oral dose of 5\u2009mg/kg in mice, ETC-159 is rapidly absorbed into the blood with a Tmax of ~0.5\u2009h and oral bioavailability of 100%. The plasma half-life is ~1.18\u2009h and its concentration in the blood remained above the in vitro IC50 for at least 16\u2009h. Treatment of mice with increasing doses of ETC-159 leads to a dose-related increase in exposure. ETC-159 also effectively inhibits Wnt autocrine signaling and growth of teratocarcinomas. ETC-159 effectively inhibits the growth and induces differentiation of colon cancers with RSPO translocations and induces global remodeling of gene expression. Suppression of Wnt/β-catenin signaling with ETC-159 in genetically defined tumors induces irreversible cellular differentiation thus preventing regrowth of these tumors.

Cell Research(from reference)

Cell lines：Mouse L cells 

Concentrations：100\u2009nM 

Incubation Time：0-24 h 

Specifications

Sinónimos

NSC809251 | NSC-809251 | 2-(1, 3-Dimethyl-2, 6-dioxo-1, 2, 3, 6-tetrahydro-7H-purin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide | ETC1922159 | ETC-1922159 | 5L854240DQ | GTPL11168 | HY-18988 | ETC159 | ETC-159 | UNII-5L854240DQ | 1, 2, 3, 6-TETRAHYDRO-1, 3-DIMETHYL-

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

ETC-159 (ETC-1922159) is an orally available, potent porcupine inhibitor with an IC50 of 2.9 nM for inhibiting β-catenin reporter activity in STF3A cells.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of porcupine O-acyltransferase

Pureza

≥98%

Propiedades del producto

• ALogP: 1.404
• hba_count: 6
• Recuento HBD: 1
• Enlace rotable: 4

Nombres e identificadores

• Pubchem Sid: 504772484
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772484
• Sonrisas canónicas: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NC3=NN=C(C=C3)C4=CC=CC=C4
• IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide
• InChIKey: QTRXIFVSTWXRJJ-UHFFFAOYSA-N
• INCHI: 1S/C19H17N7O3/c1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,23,27)
• Isómeros SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NC3=NN=C(C=C3)C4=CC=CC=C4
• Peso molecular: 391.38
• Reaxy-Rn: 27687285
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27687285&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Xanthines 6-oxopurines Alkaloids and derivatives N-arylamides Pyrimidones Benzene and substituted derivatives N-substituted imidazoles Imidolactams Vinylogous amides Heteroaromatic compounds Ureas Secondary carboxylic acid amides Lactams Azacyclic compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyridazine - Xanthine - 6-oxopurine - Purinone - Imidazopyrimidine - Purine - Alkaloid or derivatives - N-arylamide - Pyrimidone - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - N-substituted imidazole - Azole - Vinylogous amide - Heteroaromatic compound - Imidazole - Urea - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.
• 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

Objetivos asociados (humanos)

PORCN Tchem Protein-serine O-palmitoleoyltransferase porcupine (2 Activities)

Discover Target: PORCN

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

HEK293 (82097 Activities)

Explore this target

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

PORCN Tchem Probable protein-cysteine N-palmitoyltransferase porcupine (135 Activities)

Discover Target: PORCN

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 78 mg/mL (199.29 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/ml) Solubilidad máxima: 78
• DMSO (mM) Solubilidad máxima: 199.294803004752
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 391.400 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 391.139 Da
• Monoisotopic Mass: 391.139 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 654.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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