Acetyl-Pepstatin - ≥95% , CAS No.28575-34-0

CAS: 28575-34-0 Cat. No.: A338138 Formule: C₃₁H₅₇N₅O₉ Poids moléculaire: 643.82

QUALITÉ & PURETÉ ≥95%

Synonyms

S-PI (pepsin inhibitor) | J-017129 | SCHEMBL10777706 | DTXSID70182781 | Pepsin inhibitor (Streptomyces naniwaensis) | Pepsin inhibitor S-PI-D (8CI) | L-valinamide, N-acetyl-L-valyl-N-[(1S,2S)-4-[[(1S)-2-[[(1S)-1-[(1S)-2-carboxy-1-hydroxyethyl]-3-methylbut

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Acetyl-Pepstatin is an aspartyl protease inhibitor. It has been found to effectively inhibit HIV-1 protease and HIV-2 protease. It was also found to suppress 125I-H77, a renin inhibitor, from binding to other aspartyl proteases.

Spécifications

Synonymes

S-PI (pepsin inhibitor) | J-017129 | SCHEMBL10777706 | DTXSID70182781 | Pepsin inhibitor (Streptomyces naniwaensis) | Pepsin inhibitor S-PI-D (8CI) | L-valinamide, N-acetyl-L-valyl-N-[(1S,2S)-4-[[(1S)-2-[[(1S)-1-[(1S)-2-carboxy-1-hydroxyethyl]-3-methylbut

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at -20°C

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.

Pureté

≥95%

Propriétés du produit

pKa

pKₐ: 4.17

Ki Data

HIV-1 proteinase: Ki= 20 nM at pH 4.7; HIV-2 proteinase: Ki= 5 nM at pH 4.7

Noms et identifiants

Pubchem Sid

504763869

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763869

Sourires canoniques

CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C)O

IUPAC Name

(3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoic acid

InChIKey

WKYBEGDEGRCZNF-LBTYKNIQSA-N

INCHI

1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/m0/s1

Isomères SMILES

C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C)O

WGK Allemagne

3

Poids moléculaire

643.82

Reaxy-Rn

2407409

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2407409&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: Dipeptides Valine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Gamma amino acids and derivatives Alanine and derivatives Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Methyl-branched fatty acids Hydroxy fatty acids Beta hydroxy acids and derivatives Amino fatty acids N-acyl amines Acetamides Secondary alcohols Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hybrid peptide - Alpha-dipeptide - Valine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Gamma amino acid or derivatives - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Medium-chain hydroxy acid - Medium-chain fatty acid - Amino fatty acid - Beta-hydroxy acid - Branched fatty acid - Methyl-branched fatty acid - Hydroxy fatty acid - Fatty amide - Fatty acyl - Fatty acid - Hydroxy acid - N-acyl-amine - Acetamide - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organonitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
• 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

Cibles associées (humaines)

CTSB Tchem Cathepsin B (3822 Activities)

Discover Target: CTSB

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

MCF7 (126967 Activities)

Explore this target

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

MDA-MB-231 (73002 Activities)

Explore this target

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

Cibles associées (non humaines)

pol Human immunodeficiency virus type 1 protease (9113 Activities)

Discover Target: pol

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

protease Human rhinovirus A protease (1343 Activities)

Discover Target: protease

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in 50% acetic acid.
• Sensibilité: Heat sensitive
• Indice de réfraction: n20D1.51 (Predicted)
• Point d'ébullition (°C): 992.79° C at 760 mmHg (Predicted)
• Poids moléculaire: 643.800 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 20
• Exact Mass: 643.416 Da
• Monoisotopic Mass: 643.416 Da
• Topological Polar Surface Area: 223.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1000.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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: 1