CCI-006 - ≥98% , CAS No.292053-42-0

CAS: 292053-42-0 Cat. No.: C650013 Molecular Weight: 332.3 PubChem CID: 710526

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

CCI-006 is a selective inhibitor and chemosensitizer of MLL-rearranged leukemia cells, by inhibits mitochondrial respiration resulting in insurmountable mitochondrial depolarization and a pro-apoptotic unfolded protein response (UPR) in a subset of MLL-r leukemia cells

Form:Solid

IC50& Target:Mitochondria

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

CCI-006 is a selective inhibitor and chemosensitizer of MLL-rearranged leukemia cells, by inhibits mitochondrial respiration resulting in insurmountable mitochondrial depolarization and a pro-apoptotic unfolded protein response (UPR) in a subset of MLL-r

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.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C(=CC1=CC=C(O1)C2=CC=C(C=C2)S(=O)(=O)N)C#N
• IUPAC Name: methyl (E)-2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enoate
• InChIKey: VEXAKEBSBMAIOB-DHZHZOJOSA-N
• INCHI: 1S/C15H12N2O5S/c1-21-15(18)11(9-16)8-12-4-7-14(22-12)10-2-5-13(6-3-10)23(17,19)20/h2-8H,1H3,(H2,17,19,20)/b11-8+
• Isomeric SMILES: COC(=O)/C(=C/C1=CC=C(O1)C2=CC=C(C=C2)S(=O)(=O)N)/C#N
• PubChem CID: 710526
• Molecular Weight: 332.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Fatty acid esters Organosulfonamides Methyl esters Heteroaromatic compounds Furans Enoate esters Aminosulfonyl compounds Oxacyclic compounds Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Fatty acid ester - Organosulfonic acid amide - Fatty acyl - Furan - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Heteroaromatic compound - Carboxylic acid ester - Carbonitrile - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Nitrile - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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

Associated Targets(Human)

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)

Discover Target: RECQL

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

Discover Target: MBNL1

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : ≥ 83.33 mg/mL (250.74 mM)
• Molecular Weight: 332.300 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 332.047 Da
• Monoisotopic Mass: 332.047 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 620.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1