Ethaverine hydrochloride - Moligand™,≥99% , CAS No.985-13-7

CAS: 985-13-7 Cat. No.: E709775 Molecular Weight: 431.96 EC Number: 213-573-9

GRADE & PURITY Moligand™, ≥99%

Synonyms

Papetherine | Ethaquin | Consenil

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Ethaverine hydrochloride, a derivative of papaverine, inhibits cardiac L-type calcium channel. Ethaverine hydrochloride is a peripheral vasodilator and antispasmodic agent. Ethaverine hydrochloride can be used for research of peripheral vascular disease.

Specifications

Synonyms

Papetherine | Ethaquin | Consenil

Specifications & Purity

Moligand™, ≥99%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OCC)OCC)OCC.Cl
• IUPAC Name: 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;hydrochloride
• InChIKey: UPUDVKWQBVIKBG-UHFFFAOYSA-N
• INCHI: 1S/C24H29NO4.ClH/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20;/h9-12,14-16H,5-8,13H2,1-4H3;1H
• Isomeric SMILES: CCOC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OCC)OCC)OCC.Cl
• Alternate CAS: 855701-63-2
• Molecular Weight: 431.96

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Benzylisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Benzylisoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylisoquinolines
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Pyridinium derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylisoquinoline - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Pyridine - Benzenoid - Pyridinium - Heteroaromatic compound - Ether - Azacycle - Organic nitrogen compound - Organic salt - Organic chloride salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
• 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

Associated Targets(Human)

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

Discover Target: ALOX15B

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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Caco-2 (12174 Activities)

Explore this target

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POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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TRPM7 Tchem Transient receptor potential cation channel subfamily M member 7 (19 Activities)

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light & Moisture sensitive
• Molecular Weight: 431.900 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 431.186 Da
• Monoisotopic Mass: 431.186 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 462.000
• 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

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