itacnosertib - Moligand™ , Inhibitor of activin A receptor type 1;Inhibitor of Janus kinase 2, CAS No.1628870-27-8, Inhibitor of activin A receptor type 1;Inhibitor of Janus kinase 2

CAS: 1628870-27-8 Cat. No.: I611201 PubChem CID: 86290265

GRADE & PURITY Moligand™

Synonyms

UNII-22Z53X5LHF | 22Z53X5LHF | example 11 [WO2014151871A9] | Itacnosertib | GTPL10632 | SCHEMBL16129103 | Itacnosertib [INN] | TP0184 | TP-0184 | N2-(3-Methoxy-4-(4-methylpiperazin-1-yl)phenyl)-N4-(2-(pyridin-2-yl)pyridin-3-yl)pyrimidine-2,4-diamine | 2,4

Storage

Room temperature

Specifications

同義語

UNII-22Z53X5LHF | 22Z53X5LHF | example 11 [WO2014151871A9] | Itacnosertib | GTPL10632 | SCHEMBL16129103 | Itacnosertib [INN] | TP0184 | TP-0184 | N2-(3-Methoxy-4-(4-methylpiperazin-1-yl)phenyl)-N4-(2-(pyridin-2-yl)pyridin-3-yl)pyrimidine-2,4-diamine | 2,4

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

Inhibitor of activin A receptor type 1;Inhibitor of Janus kinase 2

名前と識別子

• カノニカル・スマイル: COc1cc(ccc1N1CCN(CC1)C)Nc1nccc(n1)Nc1cccnc1c1ccccn1
• IUPAC Name: 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-ylpyridin-3-yl)pyrimidine-2,4-diamine
• InChIKey: XSQKEVGTZSBVBR-UHFFFAOYSA-N
• INCHI: 1S/C26H28N8O/c1-33-14-16-34(17-15-33)22-9-8-19(18-23(22)35-2)30-26-29-13-10-24(32-26)31-21-7-5-12-28-25(21)20-6-3-4-11-27-20/h3-13,18H,14-17H2,1-2H3,(H2,29,30,31,32)
• 異性体SMILES: CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC=CC(=N3)NC4=C(N=CC=C4)C5=CC=CC=N5)OC
• PubChem CID: 86290265

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyridines and derivatives
      • Subclass Bipyridines and oligopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyridines and derivatives
• Subclass: Bipyridines and oligopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Bipyridines and oligopyridines
• Alternative Parents: Phenylpiperazines N-arylpiperazines Aminophenyl ethers Methoxyanilines Anisoles Dialkylarylamines Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Aminopyridines and derivatives Aminopyrimidines and derivatives N-methylpiperazines Imidolactams Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Bipyridine - Methoxyaniline - Aminophenyl ether - Anisole - Methoxybenzene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Phenol ether - Phenoxy compound - N-methylpiperazine - Alkyl aryl ether - N-alkylpiperazine - Aminopyrimidine - Aminopyridine - Monocyclic benzene moiety - 1,4-diazinane - Imidolactam - Benzenoid - Piperazine - Pyrimidine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
• 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）

ACVR1 Tchem Activin receptor type-1 (0 Activities)

Discover Target: ACVR1

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

JAK2 Tclin Tyrosine-protein kinase JAK2 (0 Activities)

Discover Target: JAK2

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

化学的性質と物理的性質

• 分子量: 468.600 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 468.239 Da
• Monoisotopic Mass: 468.239 Da
• Topological Polar Surface Area: 91.300 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 632.000
• 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

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 1628870-27-8. InChIKey XSQKEVGTZSBVBR-UHFFFAOYSA-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.