WIN 64338 hydrochloride - ≥98% , CAS No.163727-74-0

CAS: 163727-74-0 Cat. No.: W287894 Formula: C₄₅H₆₈ClN₄OP.HCl Peso molecolare: 783.95 PubChem CID: 9832172

GRADE & PURITY ≥98%

Synonyms

(S)-4-[2-[Bis(cyclohexylamino)methyleneamino]-3-(2-naphthalenyl)-1-oxopropylamino]benzyl tributyl phosphonium chloride hydrochloride

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Panoramica

Bradykinin B2 antagonist

Specifications

Sinonimi

(S)-4-[2-[Bis(cyclohexylamino)methyleneamino]-3-(2-naphthalenyl)-1-oxopropylamino]benzyl tributyl phosphonium chloride hydrochloride

Specifiche e purezza

≥98%

Meccanismi biochimici e fisiologici

The first potent, non-peptide, competitive bradykinin B2receptor antagonist. In organ bath studies, WIN 64338 inhibits [3H]-bradykinin binding on guinea pig trachea with nanomolar affinity but is not active in the rabbit aorta (the classical bradykinin B1

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Desiccated

Spedito in

Wet ice

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

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

CCCC[P+](CCCC)(CCCC)CC1=CC=C(C=C1)NC(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=NC4CCCCC4)NC5CCCCC5.Cl.[Cl-]

IUPAC Name

tributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-3-naphthalen-2-ylpropanoyl]amino]phenyl]methyl]phosphanium;chloride;hydrochloride

InChIKey

YYJGBEZPVOUBMJ-KRFCICRISA-N

INCHI

1S/C45H67N4OP.2ClH/c1-4-7-30-51(31-8-5-2,32-9-6-3)35-36-25-28-42(29-26-36)46-44(50)43(34-37-24-27-38-18-16-17-19-39(38)33-37)49-45(47-40-20-12-10-13-21-40)48-41-22-14-11-15-23-41;;/h16-19,24-29,33,40-41,43H,4-15,20-23,30-32,34-35H2,1-3H3,(H2-,46,47,48,49,50);2*1H/t43-;;/m0../s1

Isomeri SMILES

CCCC[P+](CCCC)(CCCC)CC1=CC=C(C=C1)NC(=O)[C@H](CC2=CC3=CC=CC=C3C=C2)NC(=NC4CCCCC4)NC5CCCCC5.Cl.[Cl-]

PubChem CID

9832172

Peso molecolare

783.95

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Naphthalenes Anilides N-arylamides Fatty amides Tetraalkylphosphonium compounds Secondary carboxylic acid amides Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Organic zwitterions Organic oxides Organic chloride salts Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Alpha-amino acid amide - Naphthalene - Anilide - N-arylamide - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Tetraalkylphosphonium compound - Carboxamide group - Guanidine - Secondary carboxylic acid amide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic nitrogen compound - Organic zwitterion - Organic salt - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Hydrochloride - Organic chloride salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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

Proprietà chimiche e fisiche

• Solubilità: Solvent:DMSO, Max Conc. mg/mL: 58.8, Max Conc. mM: 75
• Peso molecolare: 783.900 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 20
• Exact Mass: 782.459 Da
• Monoisotopic Mass: 782.459 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 53
• Formal Charge: 0
• Complexity: 976.000
• 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: 3

XLogP3