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

CAS: 1433286-70-4 Cat. No.: C421599 Peso molecular: 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

Descripción general

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

Specifications

Sinónimos

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

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

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.

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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

Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros 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
• Peso molecular: 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
    • Clase Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives
        • Level5 Naphthalenecarboxamides
          • Level6 Naphthalene-2-carboxanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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)

Explore this target

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

MDA-MB-468 (9477 Activities)

Explore this target

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

A549 (127892 Activities)

Explore this target

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

HFF (3142 Activities)

Explore this target

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

HMEC (560 Activities)

Explore this target

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

Objetivos asociados (no humanos)

Mus musculus (284745 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

• Sensibilidad: Moisture sensitive.
• Peso molecular: 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

Referencias

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]