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

CAS: 1799824-08-0 Cat. No.: E650751 분자식: C₃₉H₄₈FN₉O₄ 분자량: 725.85 PubChem CID: 91810345

등급 & 순도 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

개요

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

사양

동의어

(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,

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

Pubchem Sid

528764324

Pubchem Sid Url

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

정식 스마일

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

이성체 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

분자량

725.85

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 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
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: DMSO : 125 mg/mL (172.21 mM; Need ultrasonic)
• 분자량: 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