AZD2461 - Moligand™, ≥98% , CAS No.1174043-16-3

CAS: 1174043-16-3 Cat. No.: A127274 分子式: C₂₂H₂₂FN₃O₃ 分子量: 395.43 EC番号: 682-440-9

グレード＆純度 Moligand™, ≥98%

Synonyms

NCGC00381558-06 | 4-{[4-Fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl}phthalazin-1(2H)-one | BDBM50288530 | s7029 | 1174043-16-3 | HYNBNUYQTQIHJK-UHFFFAOYSA-N | 3K288XF5XJ | AC-36007 | 4-(4-fluoro-3-(4-methoxypiperidine-1-carbonyl)benzyl)phthalaz

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

AZD2461 is a novel PARP inhibitor, which has the potential to avoid the olaparib resistence mediated by Pgp.

仕様

同義語

NCGC00381558-06 | 4-{[4-Fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl}phthalazin-1(2H)-one | BDBM50288530 | s7029 | 1174043-16-3 | HYNBNUYQTQIHJK-UHFFFAOYSA-N | 3K288XF5XJ | AC-36007 | 4-(4-fluoro-3-(4-methoxypiperidine-1-carbonyl)benzyl)phthalaz

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

Potent PARP inhibitor (IC50values are 2, 5 and 200 nM for PARP2, PARP1 and PARP3, respectively). Exhibits anticancer effects inBRCA1mutant, but not wild-type breast cancer cell linesin vitro. Inhibits growth of olaparib-resistant mammary tumors in a mouse

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

パブケム・シド

528763211

カノニカル・スマイル

COC1CCN(CC1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)F

IUPAC Name

4-[[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

InChIKey

HYNBNUYQTQIHJK-UHFFFAOYSA-N

INCHI

1S/C22H22FN3O3/c1-29-15-8-10-26(11-9-15)22(28)18-12-14(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(27)25-24-20/h2-7,12,15H,8-11,13H2,1H3,(H,25,27)

異性体SMILES

COC1CCN(CC1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)F

分子量

395.43

Reaxy-Rn

19333597

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19333597&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Phthalazinones 2-halobenzoic acids and derivatives Benzamides Fluorobenzenes Pyridazinones Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds Vinylogous halides Tertiary amines Lactams Amino acids and derivatives Dialkyl ethers Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - Phthalazinone - Phthalazine - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Halobenzene - Fluorobenzene - Pyridazinone - Pyridazine - Piperidine - Aryl fluoride - Aryl halide - Heteroaromatic compound - Tertiary carboxylic acid amide - Vinylogous halide - Tertiary amine - Carboxamide group - Amino acid or derivatives - Lactam - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl 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

関連ターゲット（人間）

PRAP1 Tchem Proline-rich acidic protein 1 (1 Activities)

Discover Target: PRAP1

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

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

Discover Target: PARP1

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

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

MCF-10A (2462 Activities)

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

MCF7 (126967 Activities)

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

MDA-MB-468 (9477 Activities)

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

MDA-MB-231 (73002 Activities)

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

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

MEF (1005 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

SARS-CoV-2 (38078 Activities)

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 39.54, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 39.54, Max Conc. mM: 100
• 分子量: 395.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 395.165 Da
• Monoisotopic Mass: 395.165 Da
• Topological Polar Surface Area: 71.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 647.000
• 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