cenisertib - Moligand™ , Inhibitor of aurora kinase B;Inhibitor of kinase insert domain receptor, CAS No.871357-89-0, Inhibitor of aurora kinase B;Inhibitor of kinase insert domain receptor

CAS: 871357-89-0 Cat. No.: C608472 PubChem CID: 11569967

GRADE & PURITY Moligand™

Synonyms

5277GPA358 | Aurora kinase inhibitor as703569 | SY031985 | AC-28127 | GTPL9927 | enantiomer E1 [WO2005118544A2] | AKOS040741531 | Cenisertib [INN] | Q27260973 | Cenisertib | Bicyclo(2.2.1)hept-5-ene-2-carboxamide, 3-((5-fluoro-2-((3-methyl-4-(4-methyl-1-p

Storage

Room temperature

Specifications

同義語

5277GPA358 | Aurora kinase inhibitor as703569 | SY031985 | AC-28127 | GTPL9927 | enantiomer E1 [WO2005118544A2] | AKOS040741531 | Cenisertib [INN] | Q27260973 | Cenisertib | Bicyclo(2.2.1)hept-5-ene-2-carboxamide, 3-((5-fluoro-2-((3-methyl-4-(4-methyl-1-p

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 aurora kinase B;Inhibitor of kinase insert domain receptor

名前と識別子

• カノニカル・スマイル: CC1=C(C=CC(=C1)NC2=NC=C(C(=N2)NC3C4CC(C3C(=O)N)C=C4)F)N5CCN(CC5)C
• IUPAC Name: (1S,2S,3R,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• InChIKey: KSOVGRCOLZZTPF-QMKUDKLTSA-N
• INCHI: 1S/C24H30FN7O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30)/t15-,16+,20+,21-/m1/s1
• 異性体SMILES: CC1=C(C=CC(=C1)NC2=NC=C(C(=N2)N[C@@H]3[C@@H]4C[C@H]([C@@H]3C(=O)N)C=C4)F)N5CCN(CC5)C
• 代替CAS番号: 871357-89-0
• PubChem CID: 11569967
• MeSH用語: AS703569;MSC1992371A;R763 compound

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Beta amino acids and derivatives Diaminotoluenes Aniline and substituted anilines Dialkylarylamines Aminopyrimidines and derivatives Halopyrimidines N-methylpiperazines Imidolactams Aryl fluorides Heteroaromatic compounds Trialkylamines Primary carboxylic acid amides Azacyclic compounds Organic oxides Organofluorides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Beta amino acid or derivatives - Diaminotoluene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aminotoluene - Aminopyrimidine - Halopyrimidine - Toluene - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Amino acid or derivatives - Primary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic oxide - Organohalogen compound - Organofluoride - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• 説明: 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

関連ターゲット（人間）

AURKB Tchem Aurora kinase B (2 Activities)

Discover Target: AURKB

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

KDR Tclin Vascular endothelial growth factor receptor 2 (2 Activities)

Discover Target: KDR

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

AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)

Discover Target: AURKB

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

KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

Discover Target: KDR

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 451.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 451.25 Da
• Monoisotopic Mass: 451.25 Da
• Topological Polar Surface Area: 99.400 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 730.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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 871357-89-0. InChIKey KSOVGRCOLZZTPF-QMKUDKLTSA-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.