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

CAS: 881997-86-0 Cat. No.: E339599 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

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

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

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

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

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.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Pureza

≥98%

Propiedades del producto

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

Nombres e identificadores

• Pubchem Sid: 504766877
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766877
• Sonrisas canónicas: 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
• Isómeros 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 Alemania: 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
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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
• Descripción: 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

Objetivos asociados (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 acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water (5 mg/ml).
• Sensibilidad: Moisture sensitive
• Índice de refracción: 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