LW 6 - 10mM in DMSO , CAS No.934593-90-5

CAS: 934593-90-5 Cat. No.: L426990 Formule: C₂₆H₂₉NO₅ Poids moléculaire: 435.51

GRADE & PURITY 10mM in DMSO

Synonyms

CAY10585;Methyl 3-[[[4-(adamantan-1-yl)phenoxy]acetyl]amino]-4-hydroxybenzoate;3-[[[4-(Adamantan-1-yl)phenoxy]acetyl]amino]-4-hydroxybenzoic Acid Methyl Ester;Methyl3-[[2-[4-(2-adamantyl)phenoxy]acetyl]amino]-4-hydroxybenzoate

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonymes

CAY10585;Methyl 3-[[[4-(adamantan-1-yl)phenoxy]acetyl]amino]-4-hydroxybenzoate;3-[[[4-(Adamantan-1-yl)phenoxy]acetyl]amino]-4-hydroxybenzoic Acid Methyl Ester;Methyl3-[[2-[4-(2-adamantyl)phenoxy]acetyl]amino]-4-hydroxybenzoate

Spécifications et pureté

10mM in DMSO

Mécanismes biochimiques et physiologiques

HIF-1α inhibitor (IC 50 values are 2.6 and 0.7 µM for Hep3B and AGS cell lines respectively). Suppresses transcription of HIF-1 target genes VEGF and erythropoietin at 10 µM. Attenuates hypoxia-induced ANP secretion.

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

Pubchem Sid

528765313

Sourires canoniques

COC(=O)C1=CC(=C(C=C1)O)NC(=O)COC2=CC=C(C=C2)C34CC5CC(C3)CC(C5)C4

IUPAC Name

methyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-4-hydroxybenzoate

InChIKey

BJRPPNOJYFZSLY-UHFFFAOYSA-N

INCHI

1S/C26H29NO5/c1-31-25(30)19-2-7-23(28)22(11-19)27-24(29)15-32-21-5-3-20(4-6-21)26-12-16-8-17(13-26)10-18(9-16)14-26/h2-7,11,16-18,28H,8-10,12-15H2,1H3,(H,27,29)

Isomères SMILES

COC(=O)C1=CC(=C(C=C1)O)NC(=O)COC2=CC=C(C=C2)C34CC5CC(C3)CC(C5)C4

Poids moléculaire

435.51

Reaxy-Rn

11008797

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11008797&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: p-Hydroxybenzoic acid alkyl esters Anilides Phenoxy compounds Phenol ethers N-arylamides Benzoyl derivatives Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Methyl esters Secondary carboxylic acid amides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - P-hydroxybenzoic acid alkyl ester - P-hydroxybenzoic acid ester - Benzoate ester - Anilide - Phenoxy compound - Benzoyl - Phenol ether - N-arylamide - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Methyl ester - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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

Cibles associées (humaines)

MDH1 Tchem Malate dehydrogenase cytoplasmic (119 Activities)

Discover Target: MDH1

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

AGS (1999 Activities)

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

PC-3 (62116 Activities)

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

HCT-116 (91556 Activities)

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

HepG2 (196354 Activities)

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

HeLa (62764 Activities)

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

HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)

Discover Target: HIF1A

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

MDH2 Tchem Malate dehydrogenase, mitochondrial (179 Activities)

Discover Target: MDH2

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

HIF1A Tchem Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha (820 Activities)

Discover Target: HIF1A

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

Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: heat sensitive
• Poids moléculaire: 435.500 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 435.205 Da
• Monoisotopic Mass: 435.205 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 659.000
• 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