AZ 3146 - Moligand™, ≥98% , Inhibitor of TTK protein kinase, CAS No.1124329-14-1, Inhibitor of TTK protein kinase

CAS: 1124329-14-1 Cat. No.: A127268 Molecular Weight: 452.55

GRADE & PURITY Moligand™, ≥98%

Synonyms

AKOS024457919 | SW219317-1 | HY-14710 | CCG-264989 | AZ3146 | AZ-3146 | 9-cyclopentyl-2-(2-methoxy-4-(1-methylpiperidin-4-yloxy)phenylamino)-7-methyl-7H-purin-8(9H)-one | NCGC00263090-01 | AZ 3146 | AU5 | J-002776 | J-519504 | PD136235 | AC-27407 | 9-Cycl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

AZ3146 is a potent and selective monopolar spindle 1 (Mps1) kinase inhibitor (IC50 = 35 nM); less potent to FAK, JNK1, JNK2, and Kit.
A potent and selective monopolar spindle 1 (Mps1) kinase inhibitor

Specifications

Synonyms

AKOS024457919 | SW219317-1 | HY-14710 | CCG-264989 | AZ3146 | AZ-3146 | 9-cyclopentyl-2-(2-methoxy-4-(1-methylpiperidin-4-yloxy)phenylamino)-7-methyl-7H-purin-8(9H)-one | NCGC00263090-01 | AZ 3146 | AU5 | J-002776 | J-519504 | PD136235 | AC-27407 | 9-Cycl

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Potent and selective monopolar spindle 1 (Mps1) kinase inhibitor (IC50= 35 nM). Displays selectivity over 46 other kinases including Cdk1 and aurora kinase B. Interferes with chromosome alignment and overrides spindle assembly checkpoint. Inhibits the rec

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%

Names and Identifiers

• Pubchem Sid: 504771537
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771537
• Canonical Smiles: CN1CCC(CC1)OC2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C(=O)N4C)C5CCCC5)OC
• IUPAC Name: 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one
• InChIKey: YUKWVHPTFRQHMF-UHFFFAOYSA-N
• INCHI: 1S/C24H32N6O3/c1-28-12-10-17(11-13-28)33-18-8-9-19(21(14-18)32-3)26-23-25-15-20-22(27-23)30(24(31)29(20)2)16-6-4-5-7-16/h8-9,14-17H,4-7,10-13H2,1-3H3,(H,25,26,27)
• Isomeric SMILES: CN1CCC(CC1)OC2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C(=O)N4C)C5CCCC5)OC
• Molecular Weight: 452.55
• Reaxy-Rn: 18988740
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18988740&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Purinones
• Alternative Parents: Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Aminopyrimidines and derivatives Alkyl aryl ethers Piperidines N-substituted imidazoles Heteroaromatic compounds Ureas Trialkylamines Secondary amines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purinone - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - N-substituted imidazole - Piperidine - Pyrimidine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Urea - Tertiary aliphatic amine - Tertiary amine - Ether - Secondary amine - Azacycle - Organonitrogen compound - Amine - Organic oxide - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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 (2 Activities)

Discover Target: TTK

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

KIT Tclin Stem cell growth factor receptor (10667 Activities)

Discover Target: KIT

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

PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)

Discover Target: PTK2

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

MAPK9 Tchem c-Jun N-terminal kinase 2 (4655 Activities)

Discover Target: MAPK9

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

MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)

Discover Target: MAPK8

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

YES1 Tclin Tyrosine-protein kinase YES (2781 Activities)

Discover Target: YES1

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

STK17B Tchem Serine/threonine-protein kinase 17B (773 Activities)

Discover Target: STK17B

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

HCT-116 (91556 Activities)

Explore this target

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

HepG2 (196354 Activities)

Explore this target

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

CDK2 Tchem CDK2/Cyclin A2 (2260 Activities)

Discover Target: CDK2

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

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: Solvent:DMSO, Max Conc. mg/mL: 11.31, Max Conc. mM: 25; Solvent:ethanol, Max Conc. mg/mL: 33.94, Max Conc. mM: 75
• Refractive Index: 1.63
• Boil Point(°C): 621.04 °C at 760 mmHg
• Molecular Weight: 452.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 452.254 Da
• Monoisotopic Mass: 452.254 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 669.000
• 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