Eptifibatide acetate - Moligand™, ≥98% , CAS No.881997-86-0

CAS: 881997-86-0 Cat. No.: E339599 Formule: C₃₅H₄₉N₁₁O₉S₂·xC₂H₄O₂ Poids moléculaire: 831.96 (free base basis) Beilstein Registry Number: 9608167 PubChem CID: 12001375

GRADE & PURITY Moligand™, ≥98%

Synonyms

acetic acid;2-[(3S,6S,12S,20R,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid | 1248559-53-6 | L-Cysteinamide,N6-(aminoimino

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Introduction:

Eptifibatide acetate is a cyclic heptapeptide. It is the member of the class arginin-glycin-aspartat-mimetics. Eptifibatide has a short half-life. The drug decreases the risk of myocardial infarction (MI). Eptifibatide acetate might be associated with thrombocytopenia.

Eptifibatide acetate is a selective inhibitor of Integrin alpha IIb ( platelet glycoprotein IIb) /Integrin beta 3 (platelet glycoprotein IIIa) receptors.

Specifications

Synonymes

acetic acid;2-[(3S,6S,12S,20R,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid | 1248559-53-6 | L-Cysteinamide,N6-(aminoimino

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

Eptifibatide is a specific inhibitor of fibrinogen binding to the platelet membrane integrin glycoprotein GPIIb/IIIa receptor, preventing platelet aggregation. Eptifibatide binds reversibly and competitively.

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.

Grade

Moligand™

Type d'action

INHIBITOR

Pureté

≥98%

Propriétés du produit

pKa

pKa: 4.01 (Predicted), pKa: 13.51 (Predicted)

Noms et identifiants

Pubchem Sid

504766877

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504766877

Sourires canoniques

CC(=O)O.C1CC2C(=O)NC(CSSCCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N

IUPAC Name

acetic acid;2-[(3S,6S,12S,20R,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid

InChIKey

KWKBRYJYRIUYEI-QMYFOHRPSA-N

INCHI

1S/C35H49N11O9S2.C2H4O2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25;1-2(3)4/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39);1H3,(H,3,4)/t22-,23-,24-,25-,26-;/m0./s1

Isomères SMILES

CC(=O)O.C1C[C@H]2C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N

WGK Allemagne

3

RTECS

HA0849000

CAS alternatif

148031-34-9/1248559-53-6/188627-80-7

PubChem CID

12001375

Poids moléculaire

831.96 (free base basis)

Beilstein

9608167

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Cyclic peptides Macrolactams 3-alkylindoles Alpha amino acids and derivatives Substituted pyrroles Benzenoids Tertiary carboxylic acid amides Pyrrolidines Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Guanidines Organic disulfides Lactams Carboxylic acids Carboximidamides Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Alpha-oligopeptide - Cyclic alpha peptide - Macrolactam - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Indole or derivatives - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Secondary carboxylic acid amide - Primary carboxylic acid amide - Organic disulfide - Lactam - Guanidine - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Carboximidamide - Monocarboxylic acid or derivatives - Carboxylic acid - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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)

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

Discover Target: ABCC2

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

ABCB11 Tchem Bile salt export pump (2311 Activities)

Discover Target: ABCB11

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

ABCC3 Tbio Canalicular multispecific organic anion transporter 2 (718 Activities)

Discover Target: ABCC3

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 water (5 mg/ml).
• Sensibilité: Moisture sensitive
• Indice de réfraction: n20D1.74 (Predicted)
• Poids moléculaire: 892.000 g/mol
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 10
• Exact Mass: 891.337 Da
• Monoisotopic Mass: 891.337 Da
• Topological Polar Surface Area: 414.000 Ų
• Heavy Atom Count: 61
• Formal Charge: 0
• Complexity: 1550.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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