C-82 - ≥98% , CAS No.1422253-37-9

CAS: 1422253-37-9 Cat. No.: C412670 Molecular Weight: 578.7

GRADE & PURITY ≥98%

Synonyms

CID 73602848 | SCHEMBL15647478 | 1422253-37-9 | (6S,9S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide | E74293 | C-82 | (6S,9S,9aS)-N-Benzyl-6-(4-hyd

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Information

C-82 is a second-generation specific antagonist of CBP/β-catenin. C-82 inhibits the binding between β-catenin and CBP and increases the binding between β-catenin and p300.

Specifications

Synonyms

CID 73602848 | SCHEMBL15647478 | 1422253-37-9 | (6S, 9S, 9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2, 9-dimethyl-4, 7-dioxo-8-(quinolin-8-ylmethyl)-3, 6, 9, 9a-tetrahydropyrazino[2, 1-c][1, 2, 4]triazine-1-carboxamide | E74293 | C-82 | (6S, 9S, 9aS)-N-Benzyl-6-(4-hyd

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

C-82 is a second-generation specific antagonist of CBP/β-catenin. C-82 inhibits the binding between β-catenin and CBP and increases the binding between β-catenin and p300.

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1C2N(C(C(=O)N1CC3=CC=CC4=C3N=CC=C4)CC5=CC=C(C=C5)O)C(=O)CN(N2C(=O)NCC6=CC=CC=C6)C
• IUPAC Name: (6S,9S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• InChIKey: KLGHKOORFHZFGO-AZXNYEMZSA-N
• INCHI: 1S/C33H34N6O4/c1-22-31-38(29(41)21-36(2)39(31)33(43)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(40)16-14-23)32(42)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31,40H,18-21H2,1-2H3,(H,35,43)/t22-,28-,31-/m0/s1
• Isomeric SMILES: C[C@H]1[C@H]2N([C@H](C(=O)N1CC3=CC=CC4=C3N=CC=C4)CC5=CC=C(C=C5)O)C(=O)CN(N2C(=O)NCC6=CC=CC=C6)C
• Molecular Weight: 578.7
• Reaxy-Rn: 27083254
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27083254&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Alpha amino acids and derivatives N-alkylpiperazines 1-hydroxy-2-unsubstituted benzenoids Pyridines and derivatives Benzene and substituted derivatives 1,2,4-triazines 1,2,4-triazinanes Tertiary carboxylic acid amides Semicarbazides Heteroaromatic compounds Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Quinoline - 1-hydroxy-2-unsubstituted benzenoid - Phenol - N-alkylpiperazine - 1,2,4-triazinane - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Pyridine - Triazinane - Triazine - Benzenoid - 1,2,4-triazine - Semicarbazide - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Organic oxide - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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

Chemical and Physical Properties

• Molecular Weight: 578.700 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 578.264 Da
• Monoisotopic Mass: 578.264 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 998.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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