BRD4 degrader AT1 | CAS#2098836-45-2 | analogue of MZ1

MedKoo Cat#: 562237 | Name: BRD4 degrader AT1

Description:

WARNING: This product is for research use only, not for human or veterinary use.

BRD4 degrader AT1 is an analogue of MZ1. It shows improved selectivity for BRD4 degradation.

Chemical Structure

BRD4 degrader AT1

CAS#2098836-45-2

Theoretical Analysis

MedKoo Cat#: 562237

Name: BRD4 degrader AT1

CAS#: 2098836-45-2

Chemical Formula: C48H58ClN9O5S3

Exact Mass: 971.3412

Molecular Weight: 972.68

Elemental Analysis: C, 59.27; H, 6.01; Cl, 3.64; N, 12.96; O, 8.22; S, 9.89

Price and Availability

Size	Price	Availability
1mg	USD 90.00	Ready to Ship
5mg	USD 350.00	Ready to ship
10mg	USD 550.00	Ready to Ship

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Synonym

BRD4 degrader AT1; BRD4-degrader-AT1;

IUPAC/Chemical Name

(2S,4R)-1-((R)-2-acetamido-3-((6-(2-((S)-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)pyrrolidine-2-carboxamide

InChi Key

SQNZDYHMCMIGGV-TZPPCSJFSA-N

InChi Code

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

SMILES Code

CC1=C(C2=CC=C(CNC([C@H]3N(C([C@@H](NC(C)=O)C(C)(SCCCCCCNC(C[C@H]4C5=NN=C(C)N5C(SC(C)=C6C)=C6C(C7=CC=C(Cl)C=C7)=N4)=O)C)=O)C[C@H](O)C3)=O)C=C2)SC=N1

Appearance

Solid powder

Purity

>98% (or refer to the Certificate of Analysis)

Shipping Condition

Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition

Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility

Soluble in DMSO

Shelf Life

>2 years if stored properly

Drug Formulation

This drug may be formulated in DMSO

Stock Solution Storage

0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code

2934.99.9001

More Info

Product Data

Product Data

Certificate of Analysis

View CoA: current batch, Lot#Y23X04M03

QC Data

View QC data: current batch, Lot#Y23X04M03

Safety Data Sheet (SDS)

View Safety Data Sheet (SDS)

Instruction

View handling instruction

Biological target:

BRD4 degrader AT1 is a PROTAC connected by ligands for von Hippel-Lindau and BRD4 as a highly selective Brd4 degrader, with a Kd of 44 nM for Brd4BD2 in cells.

In vitro activity:

This study next tested the activity of the new structure-designed molecules to induce degradation of BET proteins in cells, and observed remarkable Brd4-selective depletion at all concentrations tested, with depletion of Brd4 after 24 h treatment with 1–3 μM of AT1 and negligible activity against Brd2 and Brd3 (Fig. 4e, see Supplementary Fig. 9 for AT2–6). Reference: Nat Chem Biol. 2017 May;13(5):514-521. https://pubmed.ncbi.nlm.nih.gov/28288108/

In vivo activity:

TBD

	Solvent	mg/mL	mM
Solubility
	DMSO	98.6	101.41
	Ethanol	97.3	100.00

Note: There can be variations in solubility for the same chemical from different vendors or different batches from the same vendor. The following factors can affect the solubility of the same chemical: solvent used for crystallization, residual solvent content, polymorphism, salt versus free form, degree of hydration, solvent temperature. Please use the solubility data as a reference only. Warming and sonication will facilitate dissolving. Still have questions? Please contact our Technical Support scientists.

Preparing Stock Solutions

The following data is based on the product molecular weight 972.68 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Concentration / Solvent Volume / Mass	1 mg	5 mg	10 mg
1 mM	1.15 mL	5.76 mL	11.51 mL
5 mM	0.23 mL	1.15 mL	2.3 mL
10 mM	0.12 mL	0.58 mL	1.15 mL
50 mM	0.02 mL	0.12 mL	0.23 mL

Formulation protocol:

Gadd MS, Testa A, Lucas X, Chan KH, Chen W, Lamont DJ, Zengerle M, Ciulli A. Structural basis of PROTAC cooperative recognition for selective protein degradation. Nat Chem Biol. 2017 May;13(5):514-521. doi: 10.1038/nchembio.2329. Epub 2017 Mar 13. PMID: 28288108; PMCID: PMC5392356.

In vitro protocol:

In vivo protocol:

TBD

1: Gadd MS, Testa A, Lucas X, Chan KH, Chen W, Lamont DJ, Zengerle M, Ciulli A. Structural basis of PROTAC cooperative recognition for selective protein degradation. Nat Chem Biol. 2017 May;13(5):514-521. doi: 10.1038/nchembio.2329. Epub 2017 Mar 13. PubMed PMID: 28288108; PubMed Central PMCID: PMC5392356.