TX1-85-1 - Moligand™, ≥98% , CAS No.1603845-32-4

CAS: 1603845-32-4 Cat. No.: T646130 분자식: C₃₂H₃₆N₈O₃ 분자량: 580.68

GRADE & PURITY Moligand™, ≥98%

Synonyms

N-(5-(1-(4-(4-Acetylpiperazin-1-yl)cyclohexyl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-phenoxyphenyl)acrylamide

Storage

Protected from light,Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

개요

TX1-85-1 is an irreversible Her3 (ErbB3) inhibitor with an IC 50 of 23 nM. TX1-85-1 is also the first selective Her3 ligand , which forms a covalent bond with Cys721 located in the ATP-binding site of Her3. TX1-85-1 induces partial degradation of Her3 protein and attenuates Her3-dependent signaling

Specifications

동의어

N-(5-(1-(4-(4-Acetylpiperazin-1-yl)cyclohexyl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-phenoxyphenyl)acrylamide

사양 및 순도

Moligand™, ≥98%

보관 조건

Protected from light,Store at -20°C,Argon charged,Desiccated

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: CC(=O)N1CCN(CC1)C2CCC(CC2)N3C4=NC=NC(=C4C(=N3)C5=CC(=C(C=C5)OC6=CC=CC=C6)NC(=O)C=C)N
• IUPAC Name: N-[5-[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide
• InChIKey: FYICDSWKKFSYOM-UHFFFAOYSA-N
• INCHI: 1S/C32H36N8O3/c1-3-28(42)36-26-19-22(9-14-27(26)43-25-7-5-4-6-8-25)30-29-31(33)34-20-35-32(29)40(37-30)24-12-10-23(11-13-24)39-17-15-38(16-18-39)21(2)41/h3-9,14,19-20,23-24H,1,10-13,15-18H2,2H3,(H,36,42)(H2,33,34,35)
• 이성체 SMILES: CC(=O)N1CCN(CC1)C2CCC(CC2)N3C4=NC=NC(=C4C(=N3)C5=CC(=C(C=C5)OC6=CC=CC=C6)NC(=O)C=C)N
• 분자량: 580.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Phenylpyrazoles Diarylethers Pyrazolo[3,4-d]pyrimidines Anilides Phenoxy compounds Phenol ethers N-arylamides N-alkylpiperazines Cyclohexylamines Aminopyrimidines and derivatives Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Acrylic acids and derivatives Acetamides Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylether - Phenylpyrazole - Diaryl ether - Pyrazolo[3,4-d]pyrimidine - Anilide - Pyrazolopyrimidine - Phenoxy compound - N-arylamide - Phenol ether - N-alkylpiperazine - Cyclohexylamine - Aminopyrimidine - Imidolactam - Pyrimidine - Piperazine - 1,4-diazinane - Acrylic acid or derivatives - Heteroaromatic compound - Acetamide - Tertiary carboxylic acid amide - Pyrazole - Azole - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

관련 대상(인간)

ERBB3 Tclin Receptor tyrosine-protein kinase erbB-3 (0 Activities)

Discover Target: ERBB3

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

화학 및 물리적 특성

• 용해성: DMSO : 3.85 mg/mL (6.63 mM; Need ultrasonic)
• 감도: Moisture sensitive
• 분자량: 580.700 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 580.291 Da
• Monoisotopic Mass: 580.291 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 962.000
• 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