PKSI-527 - ≥95% , CAS No.128837-71-8

CAS: 128837-71-8 Cat. No.: P275072 Formule: C₂₅H₃₂ClN₃O₄ Poids moléculaire: 474 PubChem CID: 3035562

GRADE & PURITY ≥95%

Synonyms

DTXSID00926216 | Benzeneacetic acid, 4-((2-(((4-(aminomethyl)cyclohexyl)carbonyl)amino)-1-oxo-3-phenylpropyl)amino)-, monohydrochloride, (1(S)-trans)- | Pksi 527 | PKSI-0527 | 2-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]ami

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonymes

DTXSID00926216 | Benzeneacetic acid, 4-((2-(((4-(aminomethyl)cyclohexyl)carbonyl)amino)-1-oxo-3-phenylpropyl)amino)-, monohydrochloride, (1(S)-trans)- | Pksi 527 | PKSI-0527 | 2-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]ami

Spécifications et pureté

≥95%

Mécanismes biochimiques et physiologiques

Selective plasma kallikrein inhibitor (K i = 0.81 μM). Synergizes with NO donors. Shows antiarthritic, vasodilatory and antithrombotic effects in vivo.

Conditions de stockage de stockage

Store at -20°C,Desiccated

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureté

≥95%

Noms et identifiants

Sourires canoniques

C1CC(CCC1CN)C(=O)NC(CC2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)CC(=O)O.Cl

IUPAC Name

2-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid;hydrochloride

InChIKey

NAXNMKUKSBHHMP-QCXPCDNBSA-N

INCHI

1S/C25H31N3O4.ClH/c26-16-19-6-10-20(11-7-19)24(31)28-22(14-17-4-2-1-3-5-17)25(32)27-21-12-8-18(9-13-21)15-23(29)30;/h1-5,8-9,12-13,19-20,22H,6-7,10-11,14-16,26H2,(H,27,32)(H,28,31)(H,29,30);1H/t19?,20?,22-;/m0./s1

Isomères SMILES

C1CC(CCC1CN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)CC(=O)O.Cl

PubChem CID

3035562

Poids moléculaire

474

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 Phenylalanine and derivatives

• 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: Phenylalanine and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Amphetamines and derivatives Anilides N-arylamides Fatty amides Secondary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Amphetamine or derivatives - Anilide - N-arylamide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Fatty amide - Amino acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary aliphatic amine - Primary amine - Hydrochloride - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Propriétés chimiques et physiques

• Solubilité: Soluble in water to 10 mM
• Poids moléculaire: 474.000 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 473.208 Da
• Monoisotopic Mass: 473.208 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 619.000
• 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: 2

XLogP3

Foire aux questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 128837-71-8, the molecular formula is C25H32ClN3O4, and the molecular weight is 474 g/mol. InChIKey NAXNMKUKSBHHMP-QCXPCDNBSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.