PROTAC BRD9 Degrader-1 - ≥98% , CAS No.2097971-01-0

CAS: 2097971-01-0 Cat. No.: P646360 Molecular Weight: 903.98 PubChem CID: 137628637

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Application

PROTAC

Overview

PROTAC BRD9 Degrader-1 is a PROTAC connected by ligands for Cereblon and BRD9 ( IC 50 =13.5 nM), which can be used as a selective probe useful for the study of BAF complex biology

In Vitro

PROTAC BRD9 Degrader-1 (Compound 1) inhibits BRD9, BRD4, and CRBN-DDB1 with IC 50 s of 13.5 nM, 3.78 μM, and 48.9 nM, respectively. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:BRD9 13.5 nM (IC 50 ) BRD4 3.78 μM (IC 50 ) CRBN-DDB1 48.9 nM (IC 50 )

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

PROTAC BRD9 Degrader-1 is a PROTAC connected by ligands for Cereblon and BRD9 ( IC 50 =13.5 nM), which can be used as a selective probe useful for the study of BAF complex biology.

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

≥98%

Names and Identifiers

• Canonical Smiles: CN1C=C(C2=C(C1=O)C=C(S2)C(=NC3CCS(=O)(=O)CC3)N)C4=CC(=C(C=C4)OCC(=O)NCCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC7=O)OC
• IUPAC Name: N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-methoxyphenoxy]acetamide
• InChIKey: LOLHUPGCPDURJG-UHFFFAOYSA-N
• INCHI: 1S/C42H45N7O12S2/c1-48-20-27(37-26(40(48)54)19-32(62-37)38(43)46-24-12-16-63(57,58)17-13-24)23-8-10-29(31(18-23)59-2)60-21-34(51)44-14-3-4-15-45-35(52)22-61-30-7-5-6-25-36(30)42(56)49(41(25)55)28-9-11-33(50)47-39(28)53/h5-8,10,18-20,24,28H,3-4,9,11-17,21-22H2,1-2H3,(H2,43,46)(H,44,51)(H,45,52)(H,47,50,53)
• Isomeric SMILES: CN1C=C(C2=C(C1=O)C=C(S2)C(=NC3CCS(=O)(=O)CC3)N)C4=CC(=C(C=C4)OCC(=O)NCCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC7=O)OC
• PubChem CID: 137628637
• Molecular Weight: 903.98

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Phthalimides Alpha amino acids and derivatives Thienopyridines Isoindoles Piperidinediones Phenoxy compounds Methoxybenzenes Anisoles 2,3,5-trisubstituted thiophenes Pyridinones Delta lactams Alkyl aryl ethers Thianes N-substituted carboxylic acid imides Sulfones N-unsubstituted carboxylic acid imides Heteroaromatic compounds Dicarboximides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxamidines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylpyridine - Phthalimide - Isoindolone - Alpha-amino acid or derivatives - Thienopyridine - Isoindole or derivatives - Isoindole - Isoindoline - Phenoxy compound - Methoxybenzene - 2,3,5-trisubstituted thiophene - Piperidinedione - Phenol ether - Anisole - Pyridinone - Piperidinone - Delta-lactam - Alkyl aryl ether - Benzenoid - Thiane - Piperidine - Carboxylic acid imide, n-substituted - Monocyclic benzene moiety - Heteroaromatic compound - Thiophene - Sulfone - Carboxylic acid imide, n-unsubstituted - Dicarboximide - Carboxylic acid imide - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Ether - Carboxylic acid derivative - Carboxylic acid amidine - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN 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: DMSO : 150 mg/mL (165.93 mM; Need ultrasonic)
• Molecular Weight: 904.000 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 16
• Exact Mass: 903.257 Da
• Monoisotopic Mass: 903.257 Da
• Topological Polar Surface Area: 299.000 Ų
• Heavy Atom Count: 63
• Formal Charge: 0
• Complexity: 1960.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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