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

CAS: 1799824-08-0 Cat. No.: E650751 Formule: C₃₉H₄₈FN₉O₄ Poids moléculaire: 725.85 PubChem CID: 91810345

QUALITÉ & PURETÉ 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

Vue d’ensemble

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

Spécifications

Synonymes

(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,

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528764324

Pubchem Sid Url

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

Sourires canoniques

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

Isomères 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

Poids moléculaire

725.85

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe 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
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Solubilité: DMSO : 125 mg/mL (172.21 mM; Need ultrasonic)
• Poids moléculaire: 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