Zoniporide hydrochloride hydrate - ≥99% , CAS No.863406-85-3

CAS: 863406-85-3 Cat. No.: Z649676 Molecular Weight: 374.82 PubChem CID: 22267662

GRADE & PURITY ≥99%

Synonyms

5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;hydrate;hydrochloride | 70297XU9ZO | MS-26069 | SCHEMBL6263279 | N-(Aminoiminomethyl)-5-cyclopropyl-1-(5-quinolinyl)-1H-pyrazole-4-carboxamide hydrochloride hydrate | HY-105064D |

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

Zoniporide (CP-597396) hydrochloride hydrate is a potent and selective inhibitor of sodium-hydrogen exchanger type 1 (NHE-1) . Zoniporide hydrochloride hydrate inhibits human NHE-1 ( IC 50 =14 nM), and has >150-fold selectivity versus other NHE isoforms. Zoniporide hydrochloride hydrate potently inhibits ex vivo NHE-1-dependent swelling of human platelets (IC 50 =59 nM)

In Vivo

Zoniporide hydrochloride hydrate (0.25-4 mg/kg; i.v.; every hour for 2 hours) elicits a dose-dependent reduction in infarct size (ED 50 =0.45 mg/kg/h) in open chest anesthetized rabbits . Zoniporide exhibits moderate plasma protein binding, has a t 1/2 of 1.5 hours in monkeys, and has one major active metabolite . Zoniporide hydrochloride hydrate treatment shows the AUC 0-∞ and t 1/2 are 0.07 μg h/mL and 0.5 hours, respectively. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Rabbit Dosage: 0.25, 1, 4 mg/kg Administration: Every hour for 2 hours; intravenous injection Result: Elicited a significant dose-dependent reduction in infarct size in the anesthetized rabbit. The ED 50 was 0.45 mg/kg/h. Animal Model: RatDosage: 1 mg/kg Administration: Intravenous injection(Pharmacokinetic Analysis) Result: The AUC 0-∞ and t 1/2 were 0.07 μg h/mL and 0.5 hours, respectively.

Form:Solid

IC50& Target:IC50: 14 nM (NHE-1)

Specifications

Synonyms

5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;hydrate;hydrochloride | 70297XU9ZO | MS-26069 | SCHEMBL6263279 | N-(Aminoiminomethyl)-5-cyclopropyl-1-(5-quinolinyl)-1H-pyrazole-4-carboxamide hydrochloride hydrate | HY-105064D |

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Zoniporide (CP-597396) hydrochloride hydrate is a potent and selective inhibitor of sodium-hydrogen exchanger type 1 (NHE-1) . Zoniporide hydrochloride hydrate inhibits human NHE-1 ( IC 50 =14 nM), and has >150-fold selectivity versus other NHE isoforms.

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CC1C2=C(C=NN2C3=CC=CC4=C3C=CC=N4)C(=O)N=C(N)N.O.Cl
• IUPAC Name: 5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;hydrate;hydrochloride
• InChIKey: UCIJUEGJEFJRMP-UHFFFAOYSA-N
• INCHI: 1S/C17H16N6O.ClH.H2O/c18-17(19)22-16(24)12-9-21-23(15(12)10-6-7-10)14-5-1-4-13-11(14)3-2-8-20-13;;/h1-5,8-10H,6-7H2,(H4,18,19,22,24);1H;1H2
• Isomeric SMILES: C1CC1C2=C(C=NN2C3=CC=CC4=C3C=CC=N4)C(=O)N=C(N)N.O.Cl
• Alternate CAS: 863406-85-3
• PubChem CID: 22267662
• MeSH Entry Terms: (1-(quinolin-5-yl)-5-cyclopropyl-1H-pyrazole-4-carbonyl)guanidine;(1-(quinolin-5-yl)-5-cyclopropyl-1H-pyrazole-4-carbonyl)guanidine hydrochloride monohydrate;CP 597,396;CP 597396;CP-597,396;CP-597396;zoniporide
• Molecular Weight: 374.82

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Pyrazole-4-carboxamides Acylguanidines Pyridines and derivatives Benzenoids Vinylogous amides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acids and derivatives Carboximidamides Azacyclic compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Pyrazole-4-carboxamide - Acylguanidine - Pyridine - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Vinylogous amide - Guanidine - Carboxylic acid derivative - Azacycle - Carboximidamide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Hydrochloride - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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

Chemical and Physical Properties

• Solubility: H2O : 2 mg/mL (5.34 mM; Need ultrasonic and warming)
• Molecular Weight: 374.800 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 374.126 Da
• Monoisotopic Mass: 374.126 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 515.000
• 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: 3

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