Naproxcinod - Moligand™, ≥97% , Cyclooxygenase inhibitor, CAS No.163133-43-5, Cyclooxygenase inhibitor

CAS: 163133-43-5 Cat. No.: N612160 Formula: C₁₈H₂₁NO₆ Peso molecolare: 347.37 Numero EC: 864-298-1 PubChem CID: 9884642

GRADE & PURITY Moligand™, ≥97%

Synonyms

ME-0138 | Naproxcinod [USAN:INN] | (S)-2-(6-Methoxy-2-naphtyl) propionic acid 4-nitrooxybutyl ester | 4-(nitrooxy)butyl (S)-2-(6-methoxynaphthalen-2-yl)propanoate | DTXSID20167523 | AC-23946 | AKOS015994779 | Naproxen nitroxybutyl ester | 2-Naphthaleneace

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinonimi

ME-0138 | Naproxcinod [USAN:INN] | (S)-2-(6-Methoxy-2-naphtyl) propionic acid 4-nitrooxybutyl ester | 4-(nitrooxy)butyl (S)-2-(6-methoxynaphthalen-2-yl)propanoate | DTXSID20167523 | AC-23946 | AKOS015994779 | Naproxen nitroxybutyl ester | 2-Naphthaleneace

Specifiche e purezza

Moligand™, ≥97%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Cyclooxygenase inhibitor

Purezza

≥97%

Proprietà del prodotto

• ALogP: 4.1

Nomi e identificatori

• Pubchem Sid: 528775532
• Sorrisi canonici: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCCCO[N+](=O)[O-]
• IUPAC Name: 4-nitrooxybutyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
• InChIKey: AKFJWRDCWYYTIG-ZDUSSCGKSA-N
• INCHI: 1S/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m0/s1
• Isomeri SMILES: C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCCCO[N+](=O)[O-]
• PubChem CID: 9884642
• Peso molecolare: 347.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Anisoles Alkyl aryl ethers Alkyl nitrates Organic nitro compounds Organic nitric acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Organic nitrogen compounds Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Anisole - Alkyl aryl ether - Organic nitrate - Alkyl nitrate - Carboxylic acid ester - Organic nitric acid or derivatives - Organic nitro compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Aromatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• External Descriptors: carboxylic ester - methoxynaphthalene - nitrate ester

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

Obiettivi associati (umani)

PTGS1 Tclin Prostaglandin G/H synthase 1 (0 Activities)

Discover Target: PTGS1

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

PTGS2 Tclin Prostaglandin G/H synthase 2 (0 Activities)

Discover Target: PTGS2

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

Liver (3974 Activities)

Explore this target

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 347.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 347.137 Da
• Monoisotopic Mass: 347.137 Da
• Topological Polar Surface Area: 90.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 438.000
• 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