elsubrutinib - Moligand™ , Tyrosine-protein kinase BTK inhibitor, CAS No.1643570-24-4, Tyrosine-protein kinase BTK inhibitor

CAS: 1643570-24-4 Cat. No.: E610105 分子式: C₁₇H₁₉N₃O₂ 分子量: 297.35 PubChem CID: 117773770

GRADE & PURITY Moligand™

Synonyms

1643570-24-4 | AKOS040756969 | GTPL10464 | UNII-1487U1Q3IQ | HY-109143 | SCHEMBL16337209 | 1H-Indole-7-carboxamide, 4-((3S)-1-(1-oxo-2-propen-1-yl)-3-piperidinyl)- | Elsubrutinib [USAN] | example #30 (S) [WO2014210255A1] | (S)-4-(1-Acryloylpiperidin-3-yl)

Storage

Room temperature

Specifications

同義語

1643570-24-4 | AKOS040756969 | GTPL10464 | UNII-1487U1Q3IQ | HY-109143 | SCHEMBL16337209 | 1H-Indole-7-carboxamide, 4-((3S)-1-(1-oxo-2-propen-1-yl)-3-piperidinyl)- | Elsubrutinib [USAN] | example #30 (S) [WO2014210255A1] | (S)-4-(1-Acryloylpiperidin-3-yl)

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Tyrosine-protein kinase BTK inhibitor

製品の性質

• ALogP: 1.6

名前と識別子

• カノニカル・スマイル: C=CC(=O)N1CCC[C@H](C1)c1ccc(c2c1cc[nH]2)C(=O)N
• IUPAC Name: 4-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1H-indole-7-carboxamide
• InChIKey: UNHZLHSLZZWMNP-LLVKDONJSA-N
• INCHI: 1S/C17H19N3O2/c1-2-15(21)20-9-3-4-11(10-20)12-5-6-14(17(18)22)16-13(12)7-8-19-16/h2,5-8,11,19H,1,3-4,9-10H2,(H2,18,22)/t11-/m1/s1
• 異性体SMILES: C=CC(=O)N1CCC[C@H](C1)C2=C3C=CNC3=C(C=C2)C(=O)N
• PubChem CID: 117773770
• 分子量: 297.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: N-acylpiperidines Indoles Substituted pyrroles Benzenoids Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - N-acyl-piperidine - Indole - Benzenoid - Substituted pyrrole - Piperidine - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Pyrrole - Carboxamide group - Amino acid or derivatives - Azacycle - Secondary amine - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
• 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）

BTK Tclin Tyrosine-protein kinase BTK (0 Activities)

Discover Target: BTK

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 297.350 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 297.148 Da
• Monoisotopic Mass: 297.148 Da
• Topological Polar Surface Area: 79.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 465.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

よくある質問

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1643570-24-4, the molecular formula is C17H19N3O2, and the molecular weight is 297.35 g/mol. InChIKey UNHZLHSLZZWMNP-LLVKDONJSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.