LY3295668 - Moligand™, ≥99% , CAS No.1919888-06-4

CAS: 1919888-06-4 Cat. No.: L414177 분자식: C₂₄H₂₆ClF₂N₅O₂ 분자량: 489.95

GRADE & PURITY Moligand™, ≥99%

Synonyms

LY3295668 (AK-01) | Aurora A kinase inhibitor LY3295668 | EG7 | LY3295668 | LY-3295668 | BDBM560668 | UNII-1WX8O5XV4R | AKOS040741991 | (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl]methyl]-2-meth

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

개요

Information

LY3295668 (AK-01) is a potent, orally active and specific inhibitor ofAurora A kinasewith Ki of 0.8 nM and 1038 nM for AURKA and AURKB, respectively.

Targets

AURKA (Cell-free assay) 0.8 nM(Ki)

In vitro

LY3295668, an AURKA inhibitor with over 1,000-fold selectivity versus AURKB, is distinguished by minimal toxicity to bone marrow cells at concentrations active against RB1^mut cancer cells.

In vivo

LY3295668 leads to durable regression of RB1^mut tumor xenografts at exposures that are well tolerated in rodents. Genetic suppression screens identifi ed enforcers of the spindle-assembly checkpoint (SAC) as essential for LY3295668 cytotoxicity in RB1-defi cient cancers and suggest a model in which a primed SAC creates a unique dependency on AURKA for mitotic exit and survival.

Cell Research(from reference)

Cell lines：NCI-H446 cells, Calu-6 cells 

Concentrations：0.001 μM - 1 μM 

Incubation Time：24 h, 48 h, 72 h 

Specifications

동의어

LY3295668 (AK-01) | Aurora A kinase inhibitor LY3295668 | EG7 | LY3295668 | LY-3295668 | BDBM560668 | UNII-1WX8O5XV4R | AKOS040741991 | (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl]methyl]-2-meth

사양 및 순도

Moligand™, ≥99%

생화학 및 생리적 메커니즘

LY3295668 (AK-01) is a potent, orally active and specific inhibitor of Aurora A kinase with Ki of 0.8 nM and 1038 nM for AURKA and AURKB, respectively.

보관 조건

Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥99%

이름과 식별자

정식 스마일

CC1CC(CCN1CC2=C(C(=CC=C2)Cl)F)(CC3=C(C=CC(=N3)NC4=NNC(=C4)C)F)C(=O)O

IUPAC Name

(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl]methyl]-2-methylpiperidine-4-carboxylic acid

InChIKey

YQQZZYYQTCPEAS-OYLFLEFRSA-N

INCHI

1S/C24H26ClF2N5O2/c1-14-10-21(31-30-14)29-20-7-6-18(26)19(28-20)12-24(23(33)34)8-9-32(15(2)11-24)13-16-4-3-5-17(25)22(16)27/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,33,34)(H2,28,29,30,31)/t15-,24-/m1/s1

이성체 SMILES

C[C@@H]1C[C@](CCN1CC2=C(C(=CC=C2)Cl)F)(CC3=C(C=CC(=N3)NC4=NNC(=C4)C)F)C(=O)O

분자량

489.95

Reaxy-Rn

41203835

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41203835&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Piperidinecarboxylic acids Phenylmethylamines Benzylamines Fluorobenzenes Chlorobenzenes Aralkylamines Aminopyridines and derivatives Imidolactams Aryl fluorides Aryl chlorides Pyrazoles Heteroaromatic compounds Trialkylamines Amino acids Secondary amines Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Piperidinecarboxylic acid - Phenylmethylamine - Benzylamine - Aralkylamine - Halobenzene - Fluorobenzene - Chlorobenzene - Aminopyridine - Imidolactam - Benzenoid - Pyridine - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Aryl chloride - Heteroaromatic compound - Pyrazole - Azole - Amino acid - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Carbonyl group - Amine - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 98 mg/mL (200.02 mM); Ethanol: 15 mg/mL (30.61 mM); Water: Insoluble
• 분자량: 489.900 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 489.174 Da
• Monoisotopic Mass: 489.174 Da
• Topological Polar Surface Area: 94.100 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 708.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

자주 묻는 질문

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 is the purity of this product?

This product is supplied at ≥99% 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 under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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

The CAS Number is 1919888-06-4, the molecular formula is C24H26ClF2N5O2, and the molecular weight is 489.95 g/mol. InChIKey YQQZZYYQTCPEAS-OYLFLEFRSA-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.