poseltinib - Moligand™, ≥98% , Tyrosine-protein kinase BTK inhibitor, CAS No.1353552-97-2, Tyrosine-protein kinase BTK inhibitor

CAS: 1353552-97-2 Cat. No.: P612898 Molecular Weight: 470.52 PubChem CID: 56644522

GRADE & PURITY Moligand™, ≥98%

Synonyms

D01E4B1U35 | Q27275916 | GTPL9862 | LY333764 | HM71224; LY3337641 | HY-109010 | BS-15248 | HM71224 | HM-71224 | SCHEMBL14915064 | DTXSID501112972 | Example 228 [WO2011162515A2]

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Poseltinib (HM71224) is an orally active, selective, irreversible small molecule Bruton tyrosine kinase (BTK) inhibitor. With an IC50 of 1.95 nM. Poseltinib effectively inhibits the signaling mediated by B cell receptors (BCR), Fc receptors (FcR), and Toll-like receptors (TLR). Poseltinib has anti-inflammatory activity and can be used in the research of rheumatoid arthritis

Specifications

Synonyms

D01E4B1U35 | Q27275916 | GTPL9862 | LY333764 | HM71224; LY3337641 | HY-109010 | BS-15248 | HM71224 | HM-71224 | SCHEMBL14915064 | DTXSID501112972 | Example 228 [WO2011162515A2]

Specifications & Purity

Moligand™, ≥98%

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

Tyrosine-protein kinase BTK inhibitor

Purity

≥98%

Product Properties

• ALogP: 4.1

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC4=C(C(=N3)OC5=CC=CC(=C5)NC(=O)C=C)OC=C4
• IUPAC Name: N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• InChIKey: LZMJNVRJMFMYQS-UHFFFAOYSA-N
• INCHI: 1S/C26H26N6O3/c1-3-23(33)27-19-5-4-6-21(17-19)35-25-24-22(11-16-34-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)
• Isomeric SMILES: CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC4=C(C(=N3)OC5=CC=CC(=C5)NC(=O)C=C)OC=C4
• Alternate CAS: 1353552-97-2
• PubChem CID: 56644522
• MeSH Entry Terms: N-(3-(2-(4-(4-methylpiperazin-1-yl)anilino)furo(3,2-d)pyrimidin-4-yl)oxyphenyl)prop-2-enamide;poseltinib
• Molecular Weight: 470.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Diarylethers Anilides Phenoxy compounds Phenol ethers N-arylamides Dialkylarylamines Aniline and substituted anilines Aminopyrimidines and derivatives N-methylpiperazines Acrylic acids and derivatives Heteroaromatic compounds Furans Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Diaryl ether - Anilide - Phenol ether - N-arylamide - Aniline or substituted anilines - Dialkylarylamine - Phenoxy compound - N-alkylpiperazine - N-methylpiperazine - Aminopyrimidine - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Acrylic acid or derivatives - Furan - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Secondary carboxylic acid amide - Tertiary amine - Oxacycle - Ether - Carboxylic acid derivative - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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

Associated Targets(Human)

JAK3 Tclin Tyrosine-protein kinase JAK3 (2 Activities)

Discover Target: JAK3

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

BTK Tclin Tyrosine-protein kinase BTK (2 Activities)

Discover Target: BTK

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

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

Discover Target: JAK3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)

Discover Target: BTK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 470.500 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 470.207 Da
• Monoisotopic Mass: 470.207 Da
• Topological Polar Surface Area: 95.800 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 709.000
• 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