dCeMM2 - Moligand™,≥99% , CAS No.296771-07-8

CAS: 296771-07-8 Cat. No.: D651529 Molecular Weight: 370.82 PubChem CID: 5286209

GRADE & PURITY Moligand™, ≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

dCeMM2 is a glue degrader. dCeMM2 prompts an interaction of CDK12-cyclin K with a CRL4B ligase complex, leading to the ubiquitination and degradation of cyclin K.

Specifications

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

dCeMM2 (Compound 2) is a glue degrader. dCeMM2 induces ubiquitination and degradation of cyclin K by prompting an interaction of CDK12-cyclin K with a CRL4B ligase complex.

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

DEGRADER

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C3=C(N2)N=C(N=N3)SCC(=O)NC4=NC=C(C=C4)Cl
• IUPAC Name: N-(5-chloropyridin-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
• InChIKey: VFWVTIHYVUKNGR-UHFFFAOYSA-N
• INCHI: 1S/C16H11ClN6OS/c17-9-5-6-12(18-7-9)20-13(24)8-25-16-21-15-14(22-23-16)10-3-1-2-4-11(10)19-15/h1-7H,8H2,(H,18,20,24)(H,19,21,23)
• Isomeric SMILES: C1=CC=C2C(=C1)C3=C(N2)N=C(N=N3)SCC(=O)NC4=NC=C(C=C4)Cl
• PubChem CID: 5286209
• Molecular Weight: 370.82

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: N-arylamides Alkylarylthioethers 1,2,4-triazines Aryl chlorides Benzenoids Imidolactams Pyridines and derivatives Heteroaromatic compounds Pyrroles Secondary carboxylic acid amides Azacyclic compounds Sulfenyl compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl thioether - N-arylamide - Alkylarylthioether - Aryl chloride - Aryl halide - Pyridine - 1,2,4-triazine - Imidolactam - Benzenoid - Triazine - Heteroaromatic compound - Pyrrole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Sulfenyl compound - Thioether - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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: 370.800 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 370.04 Da
• Monoisotopic Mass: 370.04 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 486.000
• 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