Acetato de eptifibatide - Moligand™, ≥98% , CAS No.881997-86-0

CAS: 881997-86-0 Cat. No.: E339599 Fórmula: C₃₅H₄₉N₁₁O₉S₂·xC₂H₄O₂ Peso molecular: 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

Armazenar a -20°C

Shipped In

Arca de gelo + almofadas de gelo

Visão geral

Introdução:

O acetato de eptifibatide é um heptapeptídeo cíclico. Pertence à classe dos miméticos da arginina-glicina-aspartato. O eptifibatide tem uma semi-vida curta. Este medicamento diminui o risco de enfarte do miocárdio (MI). O acetato de eptifibatide pode estar associado a trombocitopenia.

O acetato de eptifibatide é um inibidor seletivo dos receptores de Integrina alfa IIb (glicoproteína plaquetária IIb) /Integrina beta 3 (glicoproteína plaquetária IIIa).

Specifications

Sinónimos

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

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e fisiológicos

O eptifibatide é um inibidor específico da ligação do fibrinogénio ao recetor da glicoproteína integrina GPIIb/IIIa da membrana plaquetária, prevenindo a agregação plaquetária. O eptifibatide liga-se de forma reversível e competitiva.

Condições de armazenamento de armazenamento

Armazenar a -20°C

Enviado em

Arca de gelo + almofadas de gelo

Grau

Moligand™

Tipo de ação

INHIBITOR

Pureza

≥98%

Propriedades do produto

pKa

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

Nomes e identificadores

Pubchem Sid

504766877

Pubchem Sid Url

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

Sorrisos canónicos

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

SMILES isoméricas

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 Alemanha

3

RTECS

HA0849000

CAS alternativo

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

PubChem CID

12001375

Peso molecular

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
• Descrição: 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

Alvos associados (humanos)

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in water (5 mg/ml).
• Sensibilidade: Moisture sensitive
• Índice de refração: n20D1.74 (Predicted)
• Peso molecular: 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