BMS-663068 Tris - Moligand™, ≥98% , CAS No.864953-39-9

CAS: 864953-39-9 Cat. No.: B732885 Fórmula: C₂₉H₃₇N₈O₁₁P Peso molecular: 704.62 Número CE: 682-137-1

GRAU & PUREZA Moligand™, ≥98%

Synonyms

2-Amino-2-(hydroxymethyl)propane-1,3-diol (3-(2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl)-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl)methyl phosphate|Fostemsavir Tris

Storage

Armazenar a -20°C, carregado com árgon

Shipped In

Arca de gelo + almofadas de gelo

Visão geral

O BMS-663068 Tris é o pró-fármaco do BMS-626529, é um inibidor oral, seguro e eficaz da ligação do VIH-1. Inibe a infeção pelo vírus da imunodeficiência humana tipo 1 (VIH-1) ligando-se à gp120 e interferindo com a ligação do vírus às células T CD4+

Especificações

Sinónimos

2-Amino-2-(hydroxymethyl)propane-1,3-diol (3-(2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl)-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl)methyl phosphate | Fostemsavir Tris

Especificações e pureza

Moligand™, ≥98%

Condições de armazenamento de armazenamento

Armazenar a -20°C, carregado com árgon

Enviado em

Arca de gelo + almofadas de gelo

Grau

Moligand™

Tipo de ação

INHIBITOR

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

528763476

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528763476

Sorrisos canónicos

CC1=NN(C=N1)C2=NC=C(C3=C2N(C=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)COP(=O)(O)O)OC.C(C(CO)(CO)N)O

IUPAC Name

2-amino-2-(hydroxymethyl)propane-1,3-diol;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate

InChIKey

RRGJSMBMTOKHTE-UHFFFAOYSA-N

INCHI

1S/C25H26N7O8P.C4H11NO3/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17;5-4(1-6,2-7)3-8/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38);6-8H,1-3,5H2

SMILES isoméricas

CC1=NN(C=N1)C2=NC=C(C3=C2N(C=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)COP(=O)(O)O)OC.C(C(CO)(CO)N)O

CAS alternativo

864953-39-9

Peso molecular

704.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Pyridyltriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Pyridyltriazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridyl-1,2,4-triazoles
• Alternative Parents: Benzamides Pyrrolopyridines Aryl ketones Benzoyl derivatives Alkyl aryl ethers Monoalkyl phosphates Substituted pyrroles Piperazines Heteroaromatic compounds Tertiary carboxylic acid amides Triazoles Vinylogous amides 1,2-aminoalcohols Tertiary amines Amino acids and derivatives Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Not available
• Substituents: Pyridyl-1,2,4-triazole - Benzamide - Benzoic acid or derivatives - Pyrrolopyridine - Benzoyl - Aryl ketone - Alkyl aryl ether - Monoalkyl phosphate - Monocyclic benzene moiety - 1,4-diazinane - Organic phosphoric acid derivative - Phosphoric acid ester - Piperazine - Substituted pyrrole - Alkyl phosphate - Benzenoid - Vinylogous amide - Heteroaromatic compound - Pyrrole - Azole - 1,2,4-triazole - Triazole - Tertiary carboxylic acid amide - Amino acid or derivatives - Tertiary amine - 1,2-aminoalcohol - Ketone - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organic oxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Primary aliphatic amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Primary alcohol - Primary amine - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring.
• 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)

Homo sapiens (32628 Activities)

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Alvos associados (não humanos)

Canis familiaris (36305 Activities)

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Rattus norvegicus (775804 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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Rhesus monkey (3147 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: Moisture sensitive
• Peso molecular: 704.600 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 11
• Exact Mass: 704.232 Da
• Monoisotopic Mass: 704.232 Da
• Topological Polar Surface Area: 269.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1070.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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