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Safety Information

SML2549

Sigma-Aldrich

MS645

≥98% (HPLC)

Synonym(s):

(S)-N,N′-(decane-1,10-diyl)bis(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)acetamide)

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About This Item

Empirical Formula (Hill Notation):
C48H54Cl2N10O2S2
CAS Number:
2250091-96-2
Molecular Weight:
938.04
UNSPSC Code:
12352200
NACRES:
NA.77

Assay

≥98% (HPLC)

form

powder

color

white to beige

solubility

DMSO: 2 mg/mL, clear

storage temp.

−20°C

SMILES string

CC1=NN=C2N1C3=C(C(C)=C(C)S3)C(C4=CC=C(Cl)C=C4)=N[C@H]2CC(NCCCCCCCCCCNC(C[C@H]5C6=NN=C(C)N6C7=C(C(C)=C(C)S7)C(C8=CC=C(Cl)C=C8)=N5)=O)=O

InChI

1S/C48H54Cl2N10O2S2/c1-27-29(3)63-47-41(27)43(33-15-19-35(49)20-16-33)53-37(45-57-55-31(5)59(45)47)25-39(61)51-23-13-11-9-7-8-10-12-14-24-52-40(62)26-38-46-58-56-32(6)60(46)48-42(28(2)30(4)64-48)44(54-38)34-17-21-36(50)22-18-34/h15-22,37-38H,7-14,23-26H2,

Biochem/physiol Actions

MS645 is a cell penetrant bivalent bromodomain (BRD) inhibitor that inhibits the tandem BD1/BD2 of BRD4. It potently represses BRD4 transcriptional activity in solid-tumor cells including TNBC. MS645 potently inhibits IL-6 expression MDA-MB-231 cells. MS645 exhibits sustained blockade of BRD4 by inhibition of BRD4 interactions with transcription enhancer/mediator proteins MED1 and YY1.

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

JAN Code

SML2549-25MG:
SML2549-VAR:
SML2549-BULK:
SML2549-5MG:

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Chunyan Ren et al.
Proceedings of the National Academy of Sciences of the United States of America, 115(31), 7949-7954 (2018-07-18)
The importance of BET protein BRD4 in gene transcription is well recognized through the study of chemical modulation of its characteristic tandem bromodomain (BrD) binding to lysine-acetylated histones and transcription factors. However, while monovalent inhibition of BRD4 by BET BrD

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