MK-5108 (VX-689) - Moligand™, ≥98% , Serine/threonine-protein kinase Aurora-A inhibitor, CAS No.1010085-13-8, Serine/threonine-protein kinase Aurora-A inhibitor

CAS: 1010085-13-8 Cat. No.: M127979 분자식: C₂₂H₂₁ClFN₃O₃S 분자량: 461.94

GRADE & PURITY Moligand™, ≥98%

Synonyms

HMS3656D06 | NCGC00024591-03 | BRD-K53665955-001-01-4 | GTPL8061 | MK 5108 | NSC800796 | NSC-800796 | MFCD22124479 | trans-4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]cyclohexane-1-carboxylic acid | SW220174-1 | trans-4-(

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

HMS3656D06 | NCGC00024591-03 | BRD-K53665955-001-01-4 | GTPL8061 | MK 5108 | NSC800796 | NSC-800796 | MFCD22124479 | trans-4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]cyclohexane-1-carboxylic acid | SW220174-1 | trans-4-(

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

MK-5108 (VX-689) is a highly selective Aurora-A kinase inhibitor with an IC50 of 0.064 nM. MK-5108 is a novel small molecule with potent inhibitory activity against Aurora-A kinase. Although most of the Aurora-kinase inhibitors target bot

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Serine/threonine-protein kinase Aurora-A inhibitor

순수함

≥98%

제품 특성

ALogP

5.4

이름과 식별자

Pubchem Sid

488200675

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488200675

정식 스마일

C1CC(CCC1OC2=C(C(=CC=C2)Cl)F)(CC3=NC(=CC=C3)NC4=NC=CS4)C(=O)O

IUPAC Name

4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]cyclohexane-1-carboxylic acid

InChIKey

LCVIRAZGMYMNNT-UHFFFAOYSA-N

INCHI

1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)

이성체 SMILES

C1CC(CCC1OC2=C(C(=CC=C2)Cl)F)(CC3=NC(=CC=C3)NC4=NC=CS4)C(=O)O

분자량

461.94

Reaxy-Rn

24898269

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24898269&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Aminopyridines and derivatives Chlorobenzenes Fluorobenzenes 2-amino-1,3-thiazoles Aryl chlorides Aryl fluorides Imidolactams Heteroaromatic compounds Amino acids Carboxylic acids Azacyclic compounds Secondary amines Monocarboxylic acids and derivatives Organochlorides Organofluorides Carbonyl compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Halobenzene - Aminopyridine - Fluorobenzene - Chlorobenzene - Aryl chloride - Aryl fluoride - Pyridine - Monocyclic benzene moiety - Imidolactam - Aryl halide - 1,3-thiazol-2-amine - Azole - Thiazole - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Amine - Organic nitrogen compound - Organooxygen compound - Organic oxide - Organonitrogen compound - Organofluoride - Hydrocarbon derivative - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene 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

관련 대상(인간)

IRAK3 Tchem Interleukin-1 receptor-associated kinase 3 (1 Activities)

Discover Target: IRAK3

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

TNK1 Tchem Non-receptor tyrosine-protein kinase TNK1 (1 Activities)

Discover Target: TNK1

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

BCR Tclin Breakpoint cluster region protein (1 Activities)

Discover Target: BCR

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

AURKA Tchem Aurora kinase A (2 Activities)

Discover Target: AURKA

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

AURKB Tchem Aurora kinase B (1 Activities)

Discover Target: AURKB

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

AURKC Tchem Aurora kinase C (1 Activities)

Discover Target: AURKC

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

JAK2 Tclin Tyrosine-protein kinase JAK2 (1 Activities)

Discover Target: JAK2

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

화학 및 물리적 특성

• 용해성: DMSO 92 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• 분자량: 461.900 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 461.098 Da
• Monoisotopic Mass: 461.098 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 611.000
• 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