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 Molecular Weight: 407.51

GRADE & PURITY 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

Overview

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 

Specifications

Synonyms

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

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

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.

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 TTK protein kinase

Purity

≥98%

Product Properties

• ALogP: 4.379
• hba_count: 4
• HBD Count: 3
• Rotatable Bond: 5

Names and Identifiers

• Pubchem Sid: 504770855
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770855
• Canonical Smiles: 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)
• Isomeric SMILES: CC1=C(C=CC(=C1)N2CCOCC2)NC3=NC4=C(C(=N3)NC5CCCCC5)NC=N4
• Molecular Weight: 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
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: 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) Max Solubility: 62
• DMSO(mM) Max Solubility: 152.1435057
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 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