Flavoxate hydrochloride - ≥98% , Phosphodiesterase 7 inhibitor, CAS No.3717-88-2, Phosphodiesterase 7 inhibitor

CAS: 3717-88-2 Cat. No.: F120768 Molecular Weight: 427.92 EC Number: 223-066-4

GRADE & PURITY ≥98%

Synonyms

NSC 114649 | SR-01000872667 | CHEBI:5089 | Rec 7/0040 | BCP13298 | Piperidinoethyl-3-methylflavone-8-carboxylate hydrochloride | Flavoxate hydrochloride | FLAVOXATE HYDROCHLORIDE (USP-RS) | FT-0658191 | 4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2

Storage

Room temperature

Shipped In

Normal

Overview

L-type Ca2+ channel inhibitor

Specifications

Synonyms

NSC 114649 | SR-01000872667 | CHEBI:5089 | Rec 7/0040 | BCP13298 | Piperidinoethyl-3-methylflavone-8-carboxylate hydrochloride | Flavoxate hydrochloride | FLAVOXATE HYDROCHLORIDE (USP-RS) | FT-0658191 | 4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Flavoxate, a flavone derivative and a tertiary-amine antimuscarinic possess antispasmodic properties. It is a strong smooth muscle relaxant that selectively acts on the pelvic region and is used in the symptomatic treatment of overactive bladder (OAB) and

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Mechanism of action

Phosphodiesterase 7 inhibitor

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189780
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189780
• Canonical Smiles: CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4.Cl
• IUPAC Name: 2-piperidin-1-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
• InChIKey: XOEVKNFZUQEERE-UHFFFAOYSA-N
• INCHI: 1S/C24H25NO4.ClH/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25;/h2,4-5,8-12H,3,6-7,13-16H2,1H3;1H
• Isomeric SMILES: CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4.Cl
• WGK Germany: 3
• RTECS: DJ2450000
• Molecular Weight: 427.92
• Reaxy-Rn: 6258688
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6258688&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavones
• Alternative Parents: Chromones Pyranones and derivatives Piperidines Benzene and substituted derivatives Heteroaromatic compounds Trialkylamines Amino acids and derivatives Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives Hydrochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavone - Chromone - Benzopyran - 1-benzopyran - Pyranone - Monocyclic benzene moiety - Piperidine - Pyran - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Oxacycle - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Hydrochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).
• External Descriptors: hydrochloride

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)

KB (17409 Activities)

Explore this target

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Associated Targets(non-human)

L1210 (27553 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 234°C(lit.)
• Molecular Weight: 427.900 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 427.155 Da
• Monoisotopic Mass: 427.155 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 631.000
• 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

References

1. Di Fan, Zidan Cao, Yu Li, Tao Li, Baozeng Ren.  (2022)  Solid-liquid equilibrium solubility, thermodynamic properties, and solvent effect of flavoxate hydrochloride in twelve pure solvents ranged from 278.15 K to 323.15 K.  JOURNAL OF CHEMICAL THERMODYNAMICS,      [PMID:] [10.1016/j.jct.2022.106985]