exo-IWR 1 - ≥98% , CAS No.1127442-87-8

CAS: 1127442-87-8 Cat. No.: E287976 Formula: C₂₅H₁₉N₃O₃ Molecular Weight: 409.44

GRADE & PURITY ≥98%

Synonyms

SCHEMBL17369116 | IWR 1-exo | exo-IWR-1 | J-002832 | 1127442-87-8 | CHEBI:62883 | HY-108437 | IWR-1-exo | Q27132253 | rel-4-((3aR,4R,7S,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(quinolin-8-yl)benzamide | exo-IWR 1 | 4-[(3aR,4R

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

SCHEMBL17369116 | IWR 1-exo | exo-IWR-1 | J-002832 | 1127442-87-8 | CHEBI:62883 | HY-108437 | IWR-1-exo | Q27132253 | rel-4-((3aR,4R,7S,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(quinolin-8-yl)benzamide | exo-IWR 1 | 4-[(3aR,4R

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Negative control forendo-IWR 125-fold less active thanendo-IWR 1; exhibits decreased activity against the Wnt/β-catenin pathway.Active Analogalso available.

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 Sid: 504760403
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760403
• Canonical Smiles: C1C2C=CC1C3C2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC6=C5N=CC=C6
• IUPAC Name: 4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylbenzamide
• InChIKey: ZGSXEXBYLJIOGF-BTYSMDAFSA-N
• INCHI: 1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20+,21-
• Isomeric SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC6=C5N=CC=C6
• Molecular Weight: 409.44
• Reaxy-Rn: 30206857
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30206857&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Phenylpyrrolidines Quinolines and derivatives Isoindolones Benzamides Benzoyl derivatives Pyrrolidine-2-ones N-substituted carboxylic acid imides Pyridines and derivatives Pyrroles Heteroaromatic compounds Dicarboximides Secondary carboxylic acid amides Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - 1-phenylpyrrolidine - Isoindolone - Quinoline - Benzamide - Isoindoline - Isoindole or derivatives - Benzoyl - Carboxylic acid imide, n-substituted - Pyridine - Pyrrolidone - 2-pyrrolidone - Pyrrolidine - Pyrrole - Heteroaromatic compound - Carboxylic acid imide - Dicarboximide - Secondary carboxylic acid amide - Carboxamide group - Lactam - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• External Descriptors: dicarboximide - bridged compound

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

Associated Targets(Human)

TNKS Tchem Tankyrase-1 (2 Activities)

Discover Target: TNKS

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

TNKS2 Tchem Tankyrase-2 (1 Activities)

Discover Target: TNKS2

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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 40.94, Max Conc. mM: 100
• Molecular Weight: 409.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 409.143 Da
• Monoisotopic Mass: 409.143 Da
• Topological Polar Surface Area: 79.400 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 772.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

Frequently Asked Questions

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 1127442-87-8, the molecular formula is C25H19N3O3, and the molecular weight is 409.44 g/mol. InChIKey ZGSXEXBYLJIOGF-BTYSMDAFSA-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.