GNE-987 - ≥99% , CAS No.2417371-71-0

CAS: 2417371-71-0 Cat. No.: G649187 Molecular Weight: 1096.31 PubChem CID: 145925661

GRADE & PURITY ≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

Application

PROTAC

Overview

GNE-987 is a PROTAC connected by ligands for von Hippel-Lindau and BRD4 . GNE-987 exhibits picomolar cell BRD4 degradation activity ( DC 50 =0.03 nM for EOL-1 AML cell line). GNE-987 binds equipotently to the BD1 and BD2 bromodomains of BRD4 with low nanomolar affinities ( IC 50 =4.7 and 4.4 nM, respectively). GNE-987 incorporates a potent BET binder/inhibitor, a VHL-binding fragment, and a ten methylene spacer moiety. GNE-987 can be used in PROTAC-Antibody Conjugate (PAC)

In Vitro

GNE-987 inhibits EOL-1 and HL-60 cell viability with IC 50 s of 0.02 and 0.03 nM, respectively, and inhibits MYC expression with an IC 50 of 0.03 nM. GNE-987 (0.1-10 nM; 5 hours) degrades the BRD2 and BRD3 BET family proteins. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Western Blot AnalysisCell Line: EOL-1 cells Concentration: 0.1, 1, 10 nM Incubation Time: 5 hours Result: Degraded the BRD2 and BRD3 BET family proteins.

Form:Solid

IC50& Target:BRD4 (BD1) 4.7 nM (IC 50 ) BRD4 (BD2) 4.4 nM (IC 50 ) VHL

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

GNE-987 is a PROTAC connected by ligands for von Hippel-Lindau and BRD4 . GNE-987 exhibits picomolar cell BRD4 degradation activity ( DC 50 =0.03 nM for EOL-1 AML cell line). GNE-987 binds equipotently to the BD1 and BD2 bromodomains of BRD4 with low nano

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)C4=CC5=C(C=C4CS(=O)(=O)C)C6=CN(C(=O)C7=C6C(=CN7)CN5C8=C(C=C(C=N8)F)F)C)O
• IUPAC Name: 8-(3,5-difluoropyridin-2-yl)-N-[11-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide
• InChIKey: VTPSYVSGGUUAFN-GDNJTPAESA-N
• INCHI: 1S/C56H67F2N9O8S2/c1-33-49(76-32-63-33)35-18-16-34(17-19-35)25-62-53(71)45-23-39(68)29-67(45)55(73)50(56(2,3)4)64-46(69)15-13-11-9-7-8-10-12-14-20-59-52(70)40-24-44-41(21-36(40)31-77(6,74)75)42-30-65(5)54(72)48-47(42)37(26-60-48)28-66(44)51-43(58)22-38(57)27-61-51/h16-19,21-22,24,26-27,30,32,39,45,50,60,68H,7-15,20,23,25,28-29,31H2,1-6H3,(H,59,70)(H,62,71)(H,64,69)/t39-,45+,50-/m1/s1
• PubChem CID: 145925661
• MeSH Entry Terms: GNE-987;GNE987;N-(11-((7-(3,5-difluoropyridin-2-yl)-2-methyl-10-((methylsulfonyl)methyl)-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo(cd,f)azulene-9-carbonyl)amino)undecanoyl)-3-methyl-L-valyl-(4R)-4-hydroxy-N-((4-(4-methyl-1,3-thiazol-5-yl)phenyl)meth
• Molecular Weight: 1096.31

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 Alkyldiarylamines Benzazepines Pyrrolidinecarboxamides Polyhalopyridines N-acylpyrrolidines Pyridinones Azepines Aminopyridines and derivatives 4,5-disubstituted thiazoles N-acyl amines Imidolactams Benzene and substituted derivatives Aryl fluorides Tertiary carboxylic acid amides Sulfones Pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Lactams Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Valine or derivatives - Proline or derivatives - N-acyl-alpha amino acid or derivatives - Alkyldiarylamine - Alpha-amino acid amide - Benzazepine - Alpha-amino acid or derivatives - Polyhalopyridine - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - N-acylpyrrolidine - Pyridinone - Azepine - Aminopyridine - 4,5-disubstituted 1,3-thiazole - Fatty acyl - Imidolactam - Benzenoid - Pyridine - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Thiazole - Tertiary carboxylic acid amide - Sulfonyl - Sulfone - Pyrrolidine - Pyrrole - Azole - Secondary carboxylic acid amide - Secondary alcohol - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alcohol - 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

Chemical and Physical Properties

• Solubility: DMSO : 150 mg/mL (136.82 mM; Need ultrasonic)