Conivaptan HCl - ≥99% , Vasotocin V1a receptor antagonist, CAS No.168626-94-6, Vasotocin V1a receptor antagonist

CAS: 168626-94-6 Cat. No.: C129921 Molecular Weight: 535.04 EC Number: 111-171-7

GRADE & PURITY ≥99%

Synonyms

VAPRISOL IN 5% DEXTROSE IN PLASTIC CONTAINER | BCP28426 | CONIVAPTAN HYDROCHLORIDE [JAN] | N-[4-[(4,5-Dihydro-2-methylimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl]-[1,1'-biphenyl]-2-carboxamide Hydrochloride (1:1); [1,1'-Biphenyl]-2-carboxamide, N

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Conivaptan HCl is a non-peptide inhibitor of antidiuretic hormone (Vasotocin receptor antagonist).
A non-peptide inhibitor of antidiuretic hormone

Specifications

Synonyms

VAPRISOL IN 5% DEXTROSE IN PLASTIC CONTAINER | BCP28426 | CONIVAPTAN HYDROCHLORIDE [JAN] | N-[4-[(4, 5-Dihydro-2-methylimidazo[4, 5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl]-[1, 1'-biphenyl]-2-carboxamide Hydrochloride (1:1); [1, 1'-Biphenyl]-2-carboxamide, N

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Very high affinity Vasotocin V1Aand V2antagonist (Kivalues are 0.61 and 0.66 - 3.04 nM, respectively). Inhibits Vasotocin-induced pressor responses in rats without altering blood pressure, and increases urine flow while decreasing urine osmolality. Orally

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

ANTAGONIST

Mechanism of action

Vasotocin V1a receptor antagonist

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=NC2=C(N1)CCN(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6.Cl
• IUPAC Name: N-[4-(2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride
• InChIKey: BTYHAFSDANBVMJ-UHFFFAOYSA-N
• INCHI: 1S/C32H26N4O2.ClH/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22;/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37);1H
• Isomeric SMILES: CC1=NC2=C(N1)CCN(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6.Cl
• Alternate CAS: 210101-16-9(free)
• Molecular Weight: 535.04
• Reaxy-Rn: 25294671
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25294671&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Biphenyls and derivatives Benzazepines Benzamides Benzoyl derivatives Azepines Tertiary carboxylic acid amides Imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzanilide - Biphenyl - Benzazepine - Benzamide - Benzoic acid or derivatives - Benzoyl - Azepine - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Imidazole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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(non-human)

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

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 53.5, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 10.7, Max Conc. mM: 20 with gentle warming
• Molecular Weight: 535.000 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 534.182 Da
• Monoisotopic Mass: 534.182 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 820.000
• 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. Xin Meng, Ye Wang.  (2021)  Drug Repurposing for Influenza Virus Polymerase Acidic (PA) Endonuclease Inhibitor.  MOLECULES,  26  (23): (7326).  [PMID:34885905] [10.3390/molecules26237326]

2. Mingzhu Yang, John Orgah, Jie Zhu, Guanwei Fan, Jihong Han, Xiaoying Wang, Boli Zhang, Yan Zhu.  (2016)  Danhong injection attenuates cardiac injury induced by ischemic and reperfused neuronal cells through regulating arginine vasopressin expression and secretion.  BRAIN RESEARCH,      [PMID:27107944] [10.1016/j.brainres.2016.04.046]