(S)-Ceralasertib - ≥98% , CAS No.1352226-87-9

CAS: 1352226-87-9 Cat. No.: C651617 Fórmula: C₂₀H₂₄N₆O₂S Peso molecular: 412.51

CALIDAD & PUREZA ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

(S)-Ceralasertib ((S)-AZD6738) is extracted from patent WO2011154737A1, Compound II, exhibits an IC 50 of 2.578 nM.(S)-Ceralasertib is a potent and selective sulfoximine morpholinopyrimidine ATR inhibitor with excellent preclinical physicochemical and pharmacokinetic (PK) characteristics.(S)-Ceralasertib is developed improving aqueous solubility and eliminates CYP3A4 time-dependent inhibition .

Form:Solid

Especificaciones

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

(S)-Ceralasertib ((S)-AZD6738) is extracted from patent WO2011154737A1, Compound II, exhibits an IC 50 of 2.578 nM.\n(S)-Ceralasertib is a potent and selective sulfoximine morpholinopyrimidine ATR inhibitor with excellent preclinical physicochemica

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas

CC1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=N)(=O)C)C4=C5C=CNC5=NC=C4

IUPAC Name

imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-\u03bb6-sulfane

InChIKey

OHUHVTCQTUDPIJ-MUWSIPGASA-N

INCHI

1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29+/m1/s1

Isómeros SMILES

C[C@@H]1COCCN1C2=NC(=NC(=C2)C3(CC3)[S@@](=N)(=O)C)C4=C5C=CNC5=NC=C4

Términos de entrada MeSH

4-(4-(1-((S(R))-S-methylsulfonimidoyl)cyclopropyl)-6-((3R)-3-methyl-4-morpholinyl)-2-pyrimidinyl)-1H-pyrrolo(2,3-b)pyridine;AZD-6738;AZD6738;ceralasertib

Peso molecular

412.51

Reaxy-Rn

31199993

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31199993&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpyrimidines
• Alternative Parents: Pyrrolopyridines Dialkylarylamines Aminopyrimidines and derivatives Pyridines and derivatives Morpholines Imidolactams Pyrroles Heteroaromatic compounds Carbo-azosulfones Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpyrimidine - Pyrrolopyridine - Dialkylarylamine - Aminopyrimidine - Morpholine - Oxazinane - Pyridine - Imidolactam - Pyrrole - Heteroaromatic compound - Carbo-azosulfone - Ether - Dialkyl ether - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a 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

Objetivos asociados (humanos)

ATR Tchem Serine/threonine-protein kinase ATR (1 Activities)

Discover Target: ATR

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

ATR Tchem Serine-protein kinase ATR (986 Activities)

Discover Target: ATR

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

Objetivos asociados (no humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : 100 mg/mL (242.42 mM; Need ultrasonic)
• Peso molecular: 412.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 412.168 Da
• Monoisotopic Mass: 412.168 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 724.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

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 are the CAS number, molecular formula and molecular weight?

The CAS Number is 1352226-87-9, the molecular formula is C20H24N6O2S, and the molecular weight is 412.51 g/mol. InChIKey OHUHVTCQTUDPIJ-MUWSIPGASA-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.