CC-90010 - 10mM in DMSO , CAS No.1706738-98-8

CAS: 1706738-98-8 Cat. No.: C422105 Molecular Weight: 383.46

GRADE & PURITY 10mM in DMSO

Synonyms

SCHEMBL16650974 | BDBM285044 | 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one | 1706738-98-8 | CC-90010 | AKOS040755233 | K424WH3WU0 | 2-[[3-[[2-(dimethylamino)phenyl]methyl]-2-(4-pyridyl)hexahydropyrimidin-1-yl]methyl]-N,N-di

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

CC-90010 CC-90010 is a reversible, orally active and central nervous system-penetrant inhibitor of bromodomain and extra-terminal (BET) proteins . CC-90010 is applied in the study for advanced solid tumors.

Targets

BET proteins

Specifications

Synonyms

SCHEMBL16650974 | BDBM285044 | 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one | 1706738-98-8 | CC-90010 | AKOS040755233 | K424WH3WU0 | 2-[[3-[[2-(dimethylamino)phenyl]methyl]-2-(4-pyridyl)hexahydropyrimidin-1-yl]methyl]-N, N-di

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

CC-90010 is a reversible, orally active and central nervous system-penetrant inhibitor of bromodomain and extra-terminal (BET) proteins. CC-90010 is applied in the study for advanced solid tumors.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Action Type

INHIBITOR

Product Properties

• ALogP: 2.741
• hba_count: 4
• Rotatable Bond: 5

Names and Identifiers

• Canonical Smiles: CN1C=C(C2=CC=CC=C2C1=O)C3=C(C=CC(=C3)S(=O)(=O)C)OCC4CC4
• IUPAC Name: 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one
• InChIKey: UWZAJPITKGWMFJ-UHFFFAOYSA-N
• INCHI: 1S/C21H21NO4S/c1-22-12-19(16-5-3-4-6-17(16)21(22)23)18-11-15(27(2,24)25)9-10-20(18)26-13-14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3
• Isomeric SMILES: CN1C=C(C2=CC=CC=C2C1=O)C3=C(C=CC(=C3)S(=O)(=O)C)OCC4CC4
• Molecular Weight: 383.46
• Reaxy-Rn: 28010862
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28010862&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Isoquinolones and derivatives Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Pyridinones Alkyl aryl ethers Sulfones Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylpyridine - Isoquinolone - Isoquinoline - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Pyridinone - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Sulfonyl - Sulfone - Lactam - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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

• DMSO(mg / mL) Max Solubility: 77
• DMSO(mM) Max Solubility: 200.803212851406
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 383.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 383.119 Da
• Monoisotopic Mass: 383.119 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 706.000
• 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