MPI-0479605 - Moligand™, ≥98% , Inhibitor of TTK protein kinase, CAS No.1246529-32-7, Inhibitor of TTK protein kinase

CAS: 1246529-32-7 Cat. No.: M413761 分子式: C₂₂H₂₉N₇O 分子量: 407.51

グレード＆純度 Moligand™, ≥98%

Synonyms

N6-cyclohexyl-N2-(2-methyl-4-morpholinophenyl)-9H-purine-2,6-diamine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

MPI-0479605 MPI-0479605 is an ATP competitive and selective inhibitor of mitotic kinase Mps1 with IC50 of 1.8 nM, >40-fold selectivity over other kinases.

Targets

Mps1 1.8 nM

In vitro

MPI-0479605 impairs the SAC and the bipolar attachment of chromosomes to the mitotic spindle, which results in chromosome segregation defects and aneuploidy. MPI-0479605 results in a significant decrease in cell viability with GI50 ranging from 30 to 100 nM in a panel of tumor cell lines. In addition, MPI-0479605 also causes cell growth arrest and ultimately promotes cell death by apoptosis or mitotic catastrophe.

In vivo

MPI-0479605 (30 mg/kg daily or 150 mg/kg every 4 days, i.p.) shows antitumor activity in colon cancer xenograft models.

Cell Research(from reference)

Cell lines：A549, Colo205, DU-4475, DU-145, HCC827, HCT116, HT29, MDA MB 231, MiaPaCa2, NCI-H69, NCI-H460, NCI-N87, OPM2, and OVCAR-3 cells. 

Concentrations：~10 μM 

Incubation Time：3 or 7 days 

仕様

同義語

N6-cyclohexyl-N2-(2-methyl-4-morpholinophenyl)-9H-purine-2,6-diamine

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

MPI-0479605 is an ATP competitive and selective inhibitor of mitotic kinase Mps1 with IC50 of 1.8 nM, >40-fold selectivity over other kinases.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Inhibitor of TTK protein kinase

純度

≥98%

製品の性質

ALogP

4.379

hba_count

4

HBD数

3

回転可能な結合

5

名前と識別子

パブケム・シド

504770855

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504770855

カノニカル・スマイル

CC1=C(C=CC(=C1)N2CCOCC2)NC3=NC4=C(C(=N3)NC5CCCCC5)NC=N4

IUPAC Name

6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine

InChIKey

OVJBNYKNHXJGSA-UHFFFAOYSA-N

INCHI

1S/C22H29N7O/c1-15-13-17(29-9-11-30-12-10-29)7-8-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28)

異性体SMILES

CC1=C(C=CC(=C1)N2CCOCC2)NC3=NC4=C(C(=N3)NC5CCCCC5)NC=N4

分子量

407.51

Reaxy-Rn

29320021

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29320021&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: 6-alkylaminopurines Diaminotoluenes Dialkylarylamines Aniline and substituted anilines Aminopyrimidines and derivatives Imidolactams Imidazoles Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylmorpholine - 6-alkylaminopurine - 6-aminopurine - Imidazopyrimidine - Purine - Diaminotoluene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aminotoluene - Toluene - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Azole - Imidazole - Tertiary amine - Oxacycle - Azacycle - Dialkyl ether - Ether - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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）

TTK Tchem Dual specificity protein kinase TTK (6 Activities)

Discover Target: TTK

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

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

TTK Tchem Dual specificity protein kinase TTK (2978 Activities)

Discover Target: TTK

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

A549 (127892 Activities)

Explore this target

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

HCT-116 (91556 Activities)

Explore this target

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

Liver (3974 Activities)

Explore this target

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

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mus musculus (284745 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

• 溶解度: Solubility (25°C) In vitro DMSO: 62 mg/mL warmed with 50ºC Water: bath (152.14 mM); Ethanol: 2 mg/mL warmed with 50ºC Water: bath (4.9 mM); Water: Insoluble
• DMSO（mg / mL） 最大溶解度: 62
• DMSO（mM） 最大溶解度: 152.1435057
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 407.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 407.243 Da
• Monoisotopic Mass: 407.243 Da
• Topological Polar Surface Area: 91.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 540.000
• 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 the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 1246529-32-7, the molecular formula is C22H29N7O, and the molecular weight is 407.51 g/mol. InChIKey OVJBNYKNHXJGSA-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.