E-7386 - Moligand™, ≥98% , CAS No.1799824-08-0

CAS: 1799824-08-0 Cat. No.: E650751 分子式: C₃₉H₄₈FN₉O₄ 分子量: 725.85 PubChem CID: 91810345

グレード＆純度 Moligand™, ≥98%

Synonyms

(6S,9aS)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]pyridin-2-yl]methyl]-6-[(2-fluoro-4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide | HY-111386 | MS-31249 | AKOS040733053 | (6S,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

E-7386 is an orally active CBP/beta-catenin modulator.

In Vivo

E-7386 is an orally active CBP/beta-catenin modulator which can induce T cells infiltration into tumor and enhance antitumor activity of anti-PD-1 mAb in Wnt1 tumor syngeneic mice model. E-7386 shows significant antitumor activity in Wnt1 model. Infiltration of T cells is limited in vehicle control group, but T cell infiltration into tumors is clearly observed in E-7386 treatment group . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:CBP/beta-catenin

仕様

同義語

(6S,9aS)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]pyridin-2-yl]methyl]-6-[(2-fluoro-4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide | HY-111386 | MS-31249 | AKOS040733053 | (6S,

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

E-7386 is an active CBP/beta-catenin modulator.

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。

等級

Moligand™

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

パブケム・シド

528764324

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/528764324

カノニカル・スマイル

CCN1CCN(CC1)C2CN(C2)C3=CC=CC(=N3)CN4CC5N(C(C4=O)CC6=C(C=C(C=C6)O)F)C(=O)CN(N5C(=O)NCC7=CC=CC=C7)CC=C

IUPAC Name

(6S,9aS)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]pyridin-2-yl]methyl]-6-[(2-fluoro-4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

InChIKey

ZGNKNLOBYFTGRG-GIWKVKTRSA-N

INCHI

1S/C39H48FN9O4/c1-3-15-47-27-37(51)48-34(20-29-13-14-32(50)21-33(29)40)38(52)46(26-36(48)49(47)39(53)41-22-28-9-6-5-7-10-28)23-30-11-8-12-35(42-30)45-24-31(25-45)44-18-16-43(4-2)17-19-44/h3,5-14,21,31,34,36,50H,1,4,15-20,22-27H2,2H3,(H,41,53)/t34-,36-/m0/s1

異性体SMILES

CCN1CCN(CC1)C2CN(C2)C3=CC=CC(=N3)CN4C[C@H]5N([C@H](C4=O)CC6=C(C=C(C=C6)O)F)C(=O)CN(N5C(=O)NCC7=CC=CC=C7)CC=C

PubChem CID

91810345

分子量

725.85

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: M-fluorophenols Dialkylarylamines 1-hydroxy-2-unsubstituted benzenoids Aminopyridines and derivatives N-alkylpiperazines Fluorobenzenes 1,2,4-triazinanes 1,2,4-triazines Aryl fluorides Imidolactams Tertiary carboxylic acid amides Semicarbazides Heteroaromatic compounds Azetidines Lactams Trialkylamines Azacyclic compounds Carbonyl compounds Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - 3-halophenol - 3-fluorophenol - Dialkylarylamine - 1-hydroxy-2-unsubstituted benzenoid - Aminopyridine - Fluorobenzene - Halobenzene - Phenol - N-alkylpiperazine - 1,2,4-triazinane - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - 1,2,4-triazine - Piperazine - Pyridine - Triazinane - Triazine - Benzenoid - Imidolactam - Tertiary carboxylic acid amide - Semicarbazide - Heteroaromatic compound - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Azetidine - Lactam - Organoheterocyclic compound - Azacycle - Organic oxide - Organic nitrogen compound - Amine - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organofluoride - Organic oxygen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

化学的性質と物理的性質

• 溶解度: DMSO : 125 mg/mL (172.21 mM; Need ultrasonic)
• 分子量: 725.900 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 11
• Exact Mass: 725.381 Da
• Monoisotopic Mass: 725.381 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 53
• Formal Charge: 0
• Complexity: 1280.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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