AT 1 - ≥98%(HPLC) , CAS No.2098836-45-2

CAS: 2098836-45-2 Cat. No.: A287129 Fórmula: C₄₈H₅₈ClN₉O₅S₃ Peso molecular: 972.68 PubChem CID: 124201841

CALIDAD & PUREZA ≥98%(HPLC)

Synonyms

(2S,4R)-1-(2R)-2-Acetamido-3-[[6-[2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamido]hexyl]thio]-3-methylbutanoyl]-4-hydroxy-N-[4-(4-methylthiazol-5-yl)benzyl)pyrrolidinine-2-carboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Application

PROTAC

Especificaciones

Sinónimos

(2S,4R)-1-(2R)-2-Acetamido-3-[[6-[2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamido]hexyl]thio]-3-methylbutanoyl]-4-hydroxy-N-[4-(4-methylthiazol-5-yl)benzyl)pyrrolidinine-2-carboxamide

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Cell penetrant Proteolysis Targeting Chimera (PROTAC®) compound based on(+)-JQ1 conjugated to a von Hippel-Lindau (VHL) ligand. Rationally designed based on a ternary complex crystal structure to improve selectivity for BRD4 degradation compared toMZ1. De

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.

Tipo de acción

INHIBITOR

Pureza

≥98%(HPLC)

Nombres e identificadores

Sonrisas canónicas

CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NCCCCCCSC(C)(C)C(C(=O)N4CC(CC4C(=O)NCC5=CC=C(C=C5)C6=C(N=CS6)C)O)NC(=O)C)C7=CC=C(C=C7)Cl)C

IUPAC Name

(2S,4R)-1-[(2R)-2-acetamido-3-[6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]hexylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

InChIKey

SQNZDYHMCMIGGV-TZPPCSJFSA-N

INCHI

1S/C48H58ClN9O5S3/c1-27-29(3)66-47-40(27)41(33-16-18-35(49)19-17-33)54-37(44-56-55-30(4)58(44)47)23-39(61)50-20-10-8-9-11-21-65-48(6,7)43(53-31(5)59)46(63)57-25-36(60)22-38(57)45(62)51-24-32-12-14-34(15-13-32)42-28(2)52-26-64-42/h12-19,26,36-38,43,60H,8-11,20-25H2,1-7H3,(H,50,61)(H,51,62)(H,53,59)/t36-,37+,38+,43-/m1/s1

Isómeros SMILES

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCCCCSC(C)(C)[C@@H](C(=O)N4C[C@@H](C[C@H]4C(=O)NCC5=CC=C(C=C5)C6=C(N=CS6)C)O)NC(=O)C)C7=CC=C(C=C7)Cl)C

PubChem CID

124201841

Peso molecular

972.68

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 Dipeptides

• 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: Dipeptides
• Alternative Parents: Valine and derivatives Proline and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Thienodiazepines Pyrrolidinecarboxamides N-acylpyrrolidines 1,4-diazepines 4,5-disubstituted thiazoles Chlorobenzenes Aryl chlorides Triazoles Thiophenes Tertiary carboxylic acid amides Acetamides Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Ketimines Dialkylthioethers Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Organochlorides Carbonyl compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha amino acid or derivatives - Valine or derivatives - Proline or derivatives - Alpha-amino acid amide - Thieno-para-diazepine - Alpha-amino acid or derivatives - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - N-acylpyrrolidine - Chlorobenzene - Halobenzene - 4,5-disubstituted 1,3-thiazole - Para-diazepine - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - Azole - Acetamide - Pyrrolidine - Tertiary carboxylic acid amide - Thiazole - 1,2,4-triazole - Thiophene - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Ketimine - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Thioether - Azacycle - Organic 1,3-dipolar compound - Dialkylthioether - Organoheterocyclic compound - Organic nitrogen compound - Imine - Alcohol - Organohalogen compound - Carbonyl group - Organochloride - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 97.27, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 97.27, Max Conc. mM: 100
• Peso molecular: 972.700 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 18
• Exact Mass: 971.341 Da
• Monoisotopic Mass: 971.341 Da
• Topological Polar Surface Area: 266.000 Ų
• Heavy Atom Count: 66
• Formal Charge: 0
• Complexity: 1700.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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