WZ8040 - ≥98% , CAS No.1214265-57-2

CAS: 1214265-57-2 Cat. No.: W126471 分子式: C₂₄H₂₅ClN₆OS 分子量: 481.02 PubChem CID: 44607531

GRADE & PURITY ≥98%

Synonyms

AKOS027276489 | EX-A4023 | SW219395-1 | W-108455 | FT-0728045 | WZ8040 | WZ-8040 | F82898 | AC-32056 | CCG-269557 | SCHEMBL93523 | SMR004703030 | N-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide | DTXSID4065

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

WZ8040 is a novel mutant-selective irreversible EGFRT790M inhibitor, does not inhibit ERBB2 phosphorylation (T798I).
A potent inhibitor of EGFR T790M

Specifications

同義語

AKOS027276489 | EX-A4023 | SW219395-1 | W-108455 | FT-0728045 | WZ8040 | WZ-8040 | F82898 | AC-32056 | CCG-269557 | SCHEMBL93523 | SMR004703030 | N-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide | DTXSID4065

仕様と純度

≥98%

生化学的・生理学的メカニズム

WZ8040 is 30- to 100-fold more potent against EGFR T790M, and up to 100-fold less potent against wild-type EGFR, than quinazoline-based EGFR inhibitors such as CL-387785 and HKI-272. WZ8040 treatment potently inhibits the growth of HCC827 (EGFR Del E746_A

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

パブケム・シド

528768481

カノニカル・スマイル

CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)SC4=CC=CC(=C4)NC(=O)C=C)Cl

IUPAC Name

N-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide

InChIKey

KIISCIGBPUVZBF-UHFFFAOYSA-N

INCHI

1S/C24H25ClN6OS/c1-3-22(32)27-18-5-4-6-20(15-18)33-23-21(25)16-26-24(29-23)28-17-7-9-19(10-8-17)31-13-11-30(2)12-14-31/h3-10,15-16H,1,11-14H2,2H3,(H,27,32)(H,26,28,29)

異性体SMILES

CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)SC4=CC=CC(=C4)NC(=O)C=C)Cl

PubChem CID

44607531

分子量

481.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Diarylthioethers Anilides Thiophenol ethers Aniline and substituted anilines Dialkylarylamines N-arylamides Aminopyrimidines and derivatives N-methylpiperazines Halopyrimidines Aryl chlorides Acrylic acids and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Trialkylamines Amino acids and derivatives Azacyclic compounds Secondary amines Sulfenyl compounds Organic oxides Organochlorides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Diarylthioether - Anilide - Aryl thioether - Thiophenol ether - N-arylamide - Dialkylarylamine - Aniline or substituted anilines - Aminopyrimidine - Halopyrimidine - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - Benzenoid - Aryl halide - Aryl chloride - Pyrimidine - Heteroaromatic compound - Acrylic acid or derivatives - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Secondary carboxylic acid amide - Tertiary amine - Carboxylic acid derivative - Secondary amine - Azacycle - Sulfenyl compound - Thioether - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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

関連ターゲット（人間）

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

NCI-H1975 (4994 Activities)

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U2OS (164939 Activities)

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PC-9 (1037 Activities)

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

関連ターゲット（非人間）

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

BaF3 (4657 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO ≥93mg/mL Water <1.2mg/mL Ethanol ≥2.8mg/mL
• 分子量: 481.000 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 480.15 Da
• Monoisotopic Mass: 480.15 Da
• Topological Polar Surface Area: 98.700 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 640.000
• 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