DD 03-171 - Moligand™, ≥98%(HPLC) , Inhibitor of Bruton tyrosine kinase, CAS No.2366132-45-6, Inhibitor of Bruton tyrosine kinase

CAS: 2366132-45-6 Cat. No.: D286727 Formula: C₅₅H₆₂N₁₀O₈ Molecular Weight: 991.16 EC Number: 861-635-4

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

AKOS040754650 | DD-03-171 | BDBM50546201 | DD 03-171 | GTPL10535 | 4-tert-butyl-N-[3-[6-[4-[4-[6-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]hexyl]piperazine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]be

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AKOS040754650 | DD-03-171 | BDBM50546201 | DD 03-171 | GTPL10535 | 4-tert-butyl-N-[3-[6-[4-[4-[6-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]hexyl]piperazine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]be

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective BTK Degrader (IC50= 5.1 nM); degrades BTK in a proteasome- and CRBN-dependent manner. Suppresses BTK signaling and proliferation in mantle cell lymphoma (MCL) cells by degrading BTK, IKFZ1, and IKFZ3 (3 validated targets in B-cell mal

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of Bruton tyrosine kinase

Purity

≥98%(HPLC)

Names and Identifiers

Canonical Smiles

CN1C=C(N=C(NC2=CC=C(C=C2)C(=O)N2CCN(CCCCCCNC(=O)CNC3=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=CC=C3)CC2)C1=O)C1=C(C)C(NC(=O)C2=CC=C(C=C2)C(C)(C)C)=CC=C1

InChIKey

QBPVFCNYKUENHU-UHFFFAOYSA-N

Isomeric SMILES

CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C(C)(C)C)C3=CN(C(=O)C(=N3)NC4=CC=C(C=C4)C(=O)N5CCN(CC5)CCCCCCNC(=O)CNC6=CC=CC7=C6C(=O)N(C7=O)C8CCC(=O)NC8=O)C

Molecular Weight

991.16

Reaxy-Rn

33120100

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33120100&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Alpha amino acid amides Phthalimides Phenylpropanes Isoindoles Benzamides Piperidinediones Benzoyl derivatives Aniline and substituted anilines Toluenes Secondary alkylarylamines N-alkylpiperazines Delta lactams Aminopyrazines N-substituted carboxylic acid imides Imidolactams Vinylogous amides Tertiary carboxylic acid amides N-unsubstituted carboxylic acid imides Heteroaromatic compounds Dicarboximides Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzanilide - Alpha-amino acid amide - Phthalimide - Isoindolone - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Phenylpropane - Isoindole or derivatives - Isoindole - Isoindoline - Benzoic acid or derivatives - Benzamide - Aniline or substituted anilines - Piperidinedione - Benzoyl - N-alkylpiperazine - Toluene - Secondary aliphatic/aromatic amine - Piperidinone - Delta-lactam - Aminopyrazine - Imidolactam - Pyrazine - Piperidine - Piperazine - Carboxylic acid imide, n-substituted - 1,4-diazinane - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Carboxylic acid imide, n-unsubstituted - Dicarboximide - Carboxylic acid imide - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Lactam - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Associated Targets(Human)

BTK Tclin Tyrosine-protein kinase BTK (1 Activities)

Discover Target: BTK

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 49.56, Max Conc. mM: 50