dBET1 - 10mM in DMSO , CAS No.1799711-21-9

CAS: 1799711-21-9 Cat. No.: D422195 分子式: C₃₈H₃₇ClN₈O₇S 分子量: 785.27

GRADE & PURITY 10mM in DMSO

Synonyms

(6S)-4-(4-Chlorophenyl)-N-[4-[[2-[[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]oxy]acetyl]amino]butyl]-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide | SG5-025

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Application

PROTAC

概要

dBET1 is a hybrid molecule that combines (+)-JQ1 and thalidomide. It induces cereblon-dependent BET protein degradation in vitro (EC50: 430 nM) and induces apoptosis.

Specifications

同義語

(6S)-4-(4-Chlorophenyl)-N-[4-[[2-[[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]oxy]acetyl]amino]butyl]-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide | SG5-025

仕様と純度

10mM in DMSO

保管条件

Protected from light,Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

名前と識別子

• パブケム・シド: 528768664
• カノニカル・スマイル: CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O)C7=CC=C(C=C7)Cl)C
• IUPAC Name: 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]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide
• InChIKey: LKEGXJXRNBALBV-PMCHYTPCSA-N
• INCHI: 1S/C38H37ClN8O7S/c1-19-20(2)55-38-31(19)33(22-9-11-23(39)12-10-22)42-25(34-45-44-21(3)46(34)38)17-29(49)40-15-4-5-16-41-30(50)18-54-27-8-6-7-24-32(27)37(53)47(36(24)52)26-13-14-28(48)43-35(26)51/h6-12,25-26H,4-5,13-18H2,1-3H3,(H,40,49)(H,41,50)(H,43,48,51)/t25-,26?/m0/s1
• 異性体SMILES: CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O)C7=CC=C(C=C7)Cl)C
• 分子量: 785.27
• Reaxy-Rn: 44254338
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=44254338&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Alpha amino acids and derivatives Thienodiazepines Isoindoles Phenol ethers Piperidinediones 1,4-diazepines Alkyl aryl ethers Chlorobenzenes Delta lactams N-substituted carboxylic acid imides Aryl chlorides N-unsubstituted carboxylic acid imides Thiophenes Heteroaromatic compounds Dicarboximides Triazoles Ketimines Secondary carboxylic acid amides Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Alpha-amino acid or derivatives - Thieno-para-diazepine - Isoindole - Phenol ether - Piperidinedione - Para-diazepine - Alkyl aryl ether - Piperidinone - Chlorobenzene - Delta-lactam - Halobenzene - Benzenoid - Carboxylic acid imide, n-substituted - Monocyclic benzene moiety - Piperidine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azole - Carboxylic acid imide - Dicarboximide - 1,2,4-triazole - Thiophene - Carboxylic acid imide, n-unsubstituted - Ketimine - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Imine - Organic nitrogen compound - Organic oxide - Organochloride - Organohalogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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

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作用メカニズム

化学的性質と物理的性質

• 感度: Light sensitive
• 融点（°C）: 186-187°C
• 分子量: 785.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 12
• Exact Mass: 784.219 Da
• Monoisotopic Mass: 784.219 Da
• Topological Polar Surface Area: 222.000 Ų
• Heavy Atom Count: 55
• Formal Charge: 0
• Complexity: 1550.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1