Nedisertib (M3814) - Moligand™, ≥99% , Inhibitor of protein kinase; DNA-activated; catalytic subunit, CAS No.1637542-33-6, Inhibitor of protein kinase; DNA-activated; catalytic subunit

CAS: 1637542-33-6 Cat. No.: N414073 Fórmula: C₂₄H₂₁ClFN₅O₃ Peso molecular: 481.91

GRAU & PUREZA Moligand™, ≥99%

Synonyms

1IX | MSC2490484A | example 136 [WO2014183850] | WLN: T C66 K66 A BN JN&T&TJ F1 N1 | GN429E725A | NSC802822 | NSC-802822 | 3-PYRIDAZINEMETHANOL, .ALPHA.-(2-CHLORO-4-FLUORO-5-(7-(4-MORPHOLINYL)-4-QUINAZOLINYL)PHENYL)-6-METHOXY-, (.ALPHA.S)- | 3-Pyridazinem

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Nedisertib acts as a modulator of ABCG2, capable of reversing ABCG2-mediated multidrug resistance (MDR), thus providing new strategies for combination therapy. By inhibiting DNA double-strand break repair, Nedisertib can enhance the efficacy of chemotherapy and radiotherapy. Nedisertib exhibits antitumor activity.

Especificações

Sinónimos

1IX | MSC2490484A | example 136 [WO2014183850] | WLN: T C66 K66 A BN JN&T&TJ F1 N1 | GN429E725A | NSC802822 | NSC-802822 | 3-PYRIDAZINEMETHANOL, .ALPHA.-(2-CHLORO-4-FLUORO-5-(7-(4-MORPHOLINYL)-4-QUINAZOLINYL)PHENYL)-6-METHOXY-, (.ALPHA.S)- | 3-Pyridazinem

Especificações e pureza

Moligand™, ≥99%

Mecanismos bioquímicos e fisiológicos

Nedisertib (Peposertib) is an selective DNA-dependent protein kinase (DNA-PK) inhibitor with an IC50 value of less than 3 nM.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Inhibitor of protein kinase; DNA-activated; catalytic subunit

Pureza

≥99%

Nomes e identificadores

Pubchem Sid

528771311

Sorrisos canónicos

COC1=NN=C(C=C1)C(C2=C(C=C(C(=C2)C3=NC=NC4=C3C=CC(=C4)N5CCOCC5)F)Cl)O

IUPAC Name

(S)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol

InChIKey

MOWXJLUYGFNTAL-DEOSSOPVSA-N

INCHI

1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1

SMILES isoméricas

COC1=NN=C(C=C1)[C@H](C2=C(C=C(C(=C2)C3=NC=NC4=C3C=CC(=C4)N5CCOCC5)F)Cl)O

Peso molecular

481.91

Reaxy-Rn

28128407

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28128407&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Quinazolinamines Dialkylarylamines Alkyl aryl ethers Chlorobenzenes Fluorobenzenes Pyridazines and derivatives Aryl chlorides Aryl fluorides Morpholines Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organochlorides Aromatic alcohols Hydrocarbon derivatives Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyrimidine - Quinazolinamine - Quinazoline - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Alkyl aryl ether - Chlorobenzene - Fluorobenzene - Halobenzene - Monocyclic benzene moiety - Oxazinane - Aryl fluoride - Aryl chloride - Aryl halide - Benzenoid - Pyridazine - Morpholine - Heteroaromatic compound - Tertiary amine - Secondary alcohol - Ether - Oxacycle - Dialkyl ether - Azacycle - Alcohol - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic alcohol - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Alvos associados (humanos)

PRKDC Tchem DNA-dependent protein kinase catalytic subunit (1 Activities)

Discover Target: PRKDC

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

HepG2 (196354 Activities)

Explore this target

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

Alvos associados (não 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 ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 96 mg/mL (199.2 mM); Ethanol: 2 mg/mL (4.15 mM); Water: Insoluble
• Peso molecular: 481.900 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 481.132 Da
• Monoisotopic Mass: 481.132 Da
• Topological Polar Surface Area: 93.500 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 662.000
• 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