Empesertib (BAY1161909) - Moligand™, ≥98% , Dual specificity protein kinase TTK inhibitor, CAS No.1443763-60-7, Dual specificity protein kinase TTK inhibitor

CAS: 1443763-60-7 Cat. No.: E413946 Molecular Weight: 559.61

GRADE & PURITY Moligand™, ≥98%

Synonyms

A908652 | (-)-BAY-1161909 | Benzeneacetamide, 4-fluoro-N-[4-[2-[[2-methoxy-4-(methylsulfonyl)phenyl]amino][1,2,4]triazolo[1,5-a] | (2R)-2-(4-fluorophenyl)-N-[4-(2-{[2-methoxy-4-(methylsulfonyl)phenyl]amino}[1,2,4]triazolo[1,5-alpha]pyridin-6-yl)phenyl]pro

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Empesertib (BAY1161909) Empesertib (BAY1161909, Mps1-IN-5), a derivative of triazolopyridine, is an orally bioavailable, selective inhibitor of the serine/threonine monopolar spindle 1 (Mps1) kinase with IC50 of <1 nM. Empesertib has potential antineoplastic activity.

Targets

Mps1 (Cell-free assay) 1 nM

In vitro

Empesertib (BAY1161909) is a very effective Mps-1 inhibitor with an IC50 lower than or equal to 1 nM (more potent than 1 nM) in an Mps-1 kinase assay with a concentration of 1 μM/2 mM ATP, and an IC50 lower than 400 nM in a HeLa cell proliferation assay.

In vivo

Empesertib (BAY1161909) is a very effective Mps-1 inhibitor with a maximum oral bioavailability (Fmax) in rat that is higher than 70%, determined by means of rat liver microsomes, and a maximum oral bioavailability (Fmax) in dog that is higher than 50%, determined by means of dog liver microsomes, and a maximum oral bioavailability (Fmax) in human that is higher than 60%, determined by means of human liver microsomes.

Cell Research(from reference)

Cell lines：Cultivated tumor cells 

Concentrations：0.01 μM-30 μM 

Incubation Time：4 days 

Specifications

Synonyms

A908652 | (-)-BAY-1161909 | Benzeneacetamide, 4-fluoro-N-[4-[2-[[2-methoxy-4-(methylsulfonyl)phenyl]amino][1, 2, 4]triazolo[1, 5-a] | (2R)-2-(4-fluorophenyl)-N-[4-(2-{[2-methoxy-4-(methylsulfonyl)phenyl]amino}[1, 2, 4]triazolo[1, 5-alpha]pyridin-6-yl)phenyl]pro

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Empesertib (BAY1161909, Mps1-IN-5), a derivative of triazolopyridine, is an orally bioavailable, selective inhibitor of the serine/threonine monopolar spindle 1 (Mps1) kinase with IC50 of <1 nM. Empesertib has potential antineoplastic activity.

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

Dual specificity protein kinase TTK inhibitor

Purity

≥98%

Product Properties

• ALogP: 4.9

Names and Identifiers

• Canonical Smiles: CC(C1=CC=C(C=C1)F)C(=O)NC2=CC=C(C=C2)C3=CN4C(=NC(=N4)NC5=C(C=C(C=C5)S(=O)(=O)C)OC)C=C3
• IUPAC Name: (2R)-2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide
• InChIKey: NRJKIOCCERLIDG-GOSISDBHSA-N
• INCHI: 1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1
• Isomeric SMILES: C[C@H](C1=CC=C(C=C1)F)C(=O)NC2=CC=C(C=C2)C3=CN4C(=NC(=N4)NC5=C(C=C(C=C5)S(=O)(=O)C)OC)C=C3
• Molecular Weight: 559.61
• Reaxy-Rn: 23727738
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23727738&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Phenylacetamides Triazolopyridines Methoxyanilines Benzenesulfonyl compounds Anilides Phenoxy compounds N-arylamides Methoxybenzenes Anisoles Fluorobenzenes Alkyl aryl ethers Aryl fluorides Triazoles Sulfones Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylpyridine - Phenylacetamide - Benzenesulfonyl group - Methoxyaniline - Anilide - Triazolopyridine - Phenoxy compound - Methoxybenzene - Aniline or substituted anilines - N-arylamide - Phenol ether - Anisole - Halobenzene - Fluorobenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - 1,2,4-triazole - Sulfonyl - Sulfone - Azole - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Secondary amine - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or 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 (3 Activities)

Discover Target: TTK

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

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

MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)

Discover Target: MAPK10

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

NCI-H1299 (3248 Activities)

Explore this target

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

HeLa (62764 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

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: 100 mg/mL (178.69 mM); Water: Insoluble; Ethanol: Insoluble
• Molecular Weight: 559.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 559.169 Da
• Monoisotopic Mass: 559.169 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 951.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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