Compound 3i (666-15) - 10mM in DMSO , CAS No.1433286-70-4

CAS: 1433286-70-4 Cat. No.: C421599 分子式: C₃₃H₃₀ClN₃O₅·HCl 分子量: 620.5

GRADE & PURITY 10mM in DMSO

Synonyms

3-(3-aminopropoxy)-N-[2-[[3-[[(4-chloro-2-hydroxyphenyl)amino]carbonyl]-2-naphthalenyl]oxy]ethyl]-2-naphthalenecarboxamide,hydrochloride

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Shipped at room temperature. Store at -20°C.

Specifications

同義語

3-(3-aminopropoxy)-N-[2-[[3-[[(4-chloro-2-hydroxyphenyl)amino]carbonyl]-2-naphthalenyl]oxy]ethyl]-2-naphthalenecarboxamide,hydrochloride

仕様と純度

10mM in DMSO

生化学的・生理学的メカニズム

Potent and selective inhibitor of CREB-mediated gene transcription (IC 50 = 81 nM). Inhibits CREB-mediated gene transcription independently of direct binding to BREB or CBP. Potently blocks growth of cancer cells whilst sparing normal cells.

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

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。

アクションタイプ

INHIBITOR

名前と識別子

• パブケム・シド: 528763932
• カノニカル・スマイル: C1=CC=C2C=C(C(=CC2=C1)C(=O)NCCOC3=CC4=CC=CC=C4C=C3C(=O)NC5=C(C=C(C=C5)Cl)O)OCCCN.Cl
• IUPAC Name: 3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]naphthalene-2-carboxamide;hydrochloride
• InChIKey: LELLCPHHYHLWBH-UHFFFAOYSA-N
• INCHI: 1S/C33H30ClN3O5.ClH/c34-25-10-11-28(29(38)20-25)37-33(40)27-17-22-7-2-4-9-24(22)19-31(27)42-15-13-36-32(39)26-16-21-6-1-3-8-23(21)18-30(26)41-14-5-12-35;/h1-4,6-11,16-20,38H,5,12-15,35H2,(H,36,39)(H,37,40);1H
• 異性体SMILES: C1=CC=C2C=C(C(=CC2=C1)C(=O)NCCOC3=CC4=CC=CC=C4C=C3C(=O)NC5=C(C=C(C=C5)Cl)O)OCCCN.Cl
• 分子量: 620.5
• Reaxy-Rn: 24109793
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24109793&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives
        • Level5 Naphthalenecarboxamides
          • Level6 Naphthalene-2-carboxanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Naphthalenecarboxamides
• Direct Parent: Naphthalene-2-carboxanilides
• Alternative Parents: Aromatic anilides Phenol ethers M-chlorophenols Chlorobenzenes Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Secondary carboxylic acid amides Amino acids and derivatives Organochlorides Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene-2-carboxanilide - Aromatic anilide - 3-chlorophenol - 3-halophenol - Phenol ether - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Phenol - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Organic nitrogen compound - Primary aliphatic amine - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as naphthalene-2-carboxanilides. These are naphthalene-2-carboxamides, where the carboxamide group is substituted with an aniline.
• 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）

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

MCF7 (126967 Activities)

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MDA-MB-468 (9477 Activities)

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A549 (127892 Activities)

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HFF (3142 Activities)

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HMEC (560 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）

Mus musculus (284745 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

• 感度: Moisture sensitive.
• 分子量: 620.500 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 619.164 Da
• Monoisotopic Mass: 619.164 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 879.000
• 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: 2

XLogP3

参考文献

1. Xin-Yu Fan, Guang Shi, Yun-Peng Zhao, Jing-Jing Yang, Juan Feng.  (2023)  Neuroprotective effects of oxytocin against ischemic stroke in rats by blocking glutamate release and CREB-mediated DNA hypermethylation.  BIOMEDICINE & PHARMACOTHERAPY,      [PMID:37729734] [10.1016/j.biopha.2023.115520]