CNX-2006 - ≥98% , CAS No.1375465-09-0

CAS: 1375465-09-0 Cat. No.: C413721 Molecular Weight: 545.53

GRADE & PURITY ≥98%

Synonyms

2-Propenamide,N-[3-[[2-[[4-[[1-(2-fluoroethyl)-3-azetidinyl]amino]-2-methoxyphenyl]amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]phenyl]-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

CNX-2006 is a novel irreversible mutant-selectiveEGFRinhibitor withIC50of < 20 nM, with very weak inhibition at wild-type EGFR.

Targets

mutant EGFR <20 nM

In vitro

CNX-2006 is a novel irreversible EGFR tyrosine kinase inhibitor, specifically inhibits activating mutations of EGFR as well as the T790M mutation while having very weak inhibition at wild-type EGFR. In in vitro modeling of acquired resistance, continuous CNX-2006 treatment on drug-sensitive EGFR mutant cells leads to resistance more slowly than erlotinib. Dose escalation with CNX-2006 leads to differential effects in different lines, but does not select for T790M-mediated resistance. CNX-2006 resistent cells shows increased expression of EMT markers and MMP9.

In vivo

CNX-2006 is effective in H1975 (EGFR L858R/T790M) xenograft model.

Cell Research(from reference)

Cell lines：HEK293 

Concentrations：~1000 nM 

Incubation Time：6 h 

Specifications

Synonyms

2-Propenamide, N-[3-[[2-[[4-[[1-(2-fluoroethyl)-3-azetidinyl]amino]-2-methoxyphenyl]amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]phenyl]-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

CNX-2006 is a novel irreversible mutant-selective EGFR inhibitor with IC50 of < 20 nM, with very weak inhibition at wild-type EGFR.

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%

Product Properties

• ALogP: 5.15
• hba_count: 4
• HBD Count: 4
• Rotatable Bond: 12

Names and Identifiers

• Pubchem Sid: 488201797
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201797
• Canonical Smiles: COC1=C(C=CC(=C1)NC2CN(C2)CCF)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F
• IUPAC Name: N-[3-[[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• InChIKey: BFSRTTWIPACGMI-UHFFFAOYSA-N
• INCHI: 1S/C26H27F4N7O2/c1-3-23(38)33-16-5-4-6-17(11-16)34-24-20(26(28,29)30)13-31-25(36-24)35-21-8-7-18(12-22(21)39-2)32-19-14-37(15-19)10-9-27/h3-8,11-13,19,32H,1,9-10,14-15H2,2H3,(H,33,38)(H2,31,34,35,36)
• Isomeric SMILES: COC1=C(C=CC(=C1)NC2CN(C2)CCF)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F
• Molecular Weight: 545.53
• Reaxy-Rn: 22532471
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22532471&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Aminophenyl ethers Methoxyanilines Anisoles Methoxybenzenes N-arylamides Phenoxy compounds Phenylalkylamines Aminopyrimidines and derivatives Alkyl aryl ethers Secondary alkylarylamines Imidolactams Heteroaromatic compounds Acrylic acids and derivatives Secondary carboxylic acid amides Amino acids and derivatives Azetidines Trialkylamines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Alkyl fluorides Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminophenyl ether - Methoxyaniline - Anilide - Phenoxy compound - N-arylamide - Anisole - Phenol ether - Aniline or substituted anilines - Methoxybenzene - Phenylalkylamine - Alkyl aryl ether - Aminopyrimidine - Secondary aliphatic/aromatic amine - Imidolactam - Pyrimidine - Heteroaromatic compound - Acrylic acid or derivatives - Amino acid or derivatives - Azetidine - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Secondary amine - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Ether - Organic oxygen compound - Organohalogen compound - Organofluoride - Alkyl halide - Carbonyl group - Alkyl fluoride - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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)

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

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

ERBB2 Tclin Epidermal growth factor receptor (487 Activities)

Discover Target: ERBB2

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (183.3 mM); Ethanol: 29 mg/mL (53.15 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 183.3079757
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 545.500 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 11
• Exact Mass: 545.216 Da
• Monoisotopic Mass: 545.216 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 801.000
• 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