HS-10296 - Moligand™, 10mM in DMSO , CAS No.1899921-05-1

CAS: 1899921-05-1 Cat. No.: H422329 分子式: C₃₀H₃₅N₇O₂ 分子量: 525.64

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

1899921-05-1 | Egfr T790M inhibitor HS-10296 | HS10296 | HS-10296 | N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide | Aumolertinib | T4RS462G19 | T 9033 | SCHEMBL17683063 | Amei

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

同義語

1899921-05-1 | Egfr T790M inhibitor HS-10296 | HS10296 | HS-10296 | N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide | Aumolertinib | T4RS462G19 | T 9033 | SCHEMBL17683063 | Amei

仕様と純度

Moligand™, 10mM in DMSO

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

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。

等級

Moligand™

アクションタイプ

INHIBITOR

製品の性質

• ALogP: 4.2

名前と識別子

• パブケム・シド: 528764821
• カノニカル・スマイル: CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=CN(C4=CC=CC=C43)C5CC5)OC
• IUPAC Name: N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• InChIKey: DOEOECWDNSEFDN-UHFFFAOYSA-N
• INCHI: 1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34)
• 異性体SMILES: CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=CN(C4=CC=CC=C43)C5CC5)OC
• 分子量: 525.64
• Reaxy-Rn: 31627071
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31627071&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: 2'-Aminoanilides
• Alternative Parents: N-alkylindoles Methoxyanilines Indoles Aminophenyl ethers Phenoxy compounds N-arylamides Methoxybenzenes Dialkylarylamines Anisoles Aminopyrimidines and derivatives Alkyl aryl ethers Substituted pyrroles Heteroaromatic compounds Acrylic acids and derivatives Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2'-aminoanilide - N-alkylindole - Aminophenyl ether - Methoxyaniline - Indole or derivatives - Indole - Phenoxy compound - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - N-arylamide - Tertiary aliphatic/aromatic amine - Phenol ether - Anisole - Aminopyrimidine - Alkyl aryl ether - Substituted pyrrole - Pyrimidine - Acrylic acid or derivatives - Heteroaromatic compound - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 2'-aminoanilides. These are organic compounds containing an anilide moieties that carries an amino group at the 2-position of the 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

関連ターゲット（人間）

EGFR Tclin Epidermal growth factor receptor (2 Activities)

Discover Target: EGFR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

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

NCI-H1975 (4994 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 525.600 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 525.285 Da
• Monoisotopic Mass: 525.285 Da
• Topological Polar Surface Area: 87.600 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 823.000
• 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

参考文献

1. Qiqi Yang, Yuan Yao, Junping Wang, Mengdi Pang, Jinyan Wu, Fusheng Yin, Jun He, Yanyan Wang, Weidong Chen.  (2025)  Synergistic and mechanistic effects of neogambogic acid in enhancing almonertinib sensitivity in non-small cell lung cancer.  INTERNATIONAL IMMUNOPHARMACOLOGY,      [PMID:40412130] [10.1016/j.intimp.2025.114878]