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

CAS: 2098836-45-2 Cat. No.: A287129 Molecular Weight: 972.68 PubChem CID: 124201841

GRADE & PURITY ≥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

Specifications

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

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 972.68

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 97.27, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 97.27, Max Conc. mM: 100
• Molecular Weight: 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