Niraparib (R-enantiomer) - ≥99% , CAS No.1038915-58-0

CAS: 1038915-58-0 Cat. No.: N649432 Peso molecular: 320.39

GRADE & PURITY ≥99%

Synonyms

2-{4-[(3r)-piperidin-3-yl]phenyl}-2h-indazole-7-carboxamide | EX-A2878 | SCHEMBL1422151 | 2-[4-(3R)-3-piperidinylphenyl]-2H-indazole-7-carboxamide | BDBM50316225 | A930243 | MK-4827 R-enantiomer | Niraparib (R-enantiomer) | AKOS030621516 | CHEBI:177299 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Niraparib R-enantiomer (MK-4827 R-enantiomer) is an excellent PARP1 inhibitor with IC 50 of 2.4 nM.

In Vitro

Niraparib R-enantiomer (MK-4827 R-enantiomer) resolution of Niraparib R-enantiomer give compounds Niraparib R-enantiomer and Niraparib S-enantiomer, both showing excellent inhibition of PARP-1. Niraparib R-enantiomer has somewhat lower in vitro metabolic clearance than the Niraparib S-enantiomer in rat liver microsomes, but Niraparib S-enantiomer is more potent in cell based assays (PARylation EC 50 , Niraparib R-enantiomer=30 nM, Niraparib S-enantiomer=4.0 nM; BRCA1-HeLa CC 50 , Niraparib R-enantiomer=470, Niraparib S-enantiomer=34 nM). Given this improved potency and similar in vitro turnover in human liver microsomes (HLM Cl int , Niraparib R-enantiomer=4, Niraparib S-enantiomer=3 μL/min/mgP), Niraparib S-enantiomer (Niraparib) is focused on. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:PARP-1 2.4 nM (IC 50 )

Specifications

Sinónimos

2-{4-[(3r)-piperidin-3-yl]phenyl}-2h-indazole-7-carboxamide | EX-A2878 | SCHEMBL1422151 | 2-[4-(3R)-3-piperidinylphenyl]-2H-indazole-7-carboxamide | BDBM50316225 | A930243 | MK-4827 R-enantiomer | Niraparib (R-enantiomer) | AKOS030621516 | CHEBI:177299 |

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

Niraparib R-enantiomer (MK-4827 R-enantiomer) is an excellent PARP1 inhibitor with IC 50 of 2.4 nM.

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

≥99%

Nombres e identificadores

• Sonrisas canónicas: C1CC(CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N
• IUPAC Name: 2-[4-[(3R)-piperidin-3-yl]phenyl]indazole-7-carboxamide
• InChIKey: PCHKPVIQAHNQLW-AWEZNQCLSA-N
• INCHI: 1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m0/s1
• Isómeros SMILES: C1C[C@@H](CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N
• CAS alternativo: 1038915-58-0
• Peso molecular: 320.39
• Reaxy-Rn: 19395275
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19395275&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Phenylpyrazoles Indazoles Aralkylamines Benzene and substituted derivatives Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Phenylpyrazole - Benzopyrazole - Indazole - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Pyrazole - Azole - Primary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Amine - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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)

PARP1 Tclin Poly [ADP-ribose] polymerase 1 (2 Activities)

Discover Target: PARP1

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

CYP1A1 Tchem Cytochrome P450 1A1 (1169 Activities)

Discover Target: CYP1A1

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

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

Discover Target: PARP1

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

Liver microsomes (16955 Activities)

Explore this target

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

Objetivos asociados (no humanos)

Rattus norvegicus (775804 Activities)

Explore this target

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

Liver microsome (341 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : ≥ 32 mg/mL (99.88 mM)
• Peso molecular: 320.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 320.164 Da
• Monoisotopic Mass: 320.164 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 449.000
• 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