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Merck
CN

SML3646

Sigma-Aldrich

TW9

≥98% (HPLC)

Synonym(s):

N-(2-Aminophenyl)-4-(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)acetamido)benzamide

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About This Item

Empirical Formula (Hill Notation):
C32H28ClN7O2S
CAS Number:
2614417-90-0
Molecular Weight:
610.13
UNSPSC Code:
12352200
NACRES:
NA.25

Key Documents

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Quality Level

100

Assay

≥98% (HPLC)

form

powder

color

white to beige

solubility

DMSO: 2 mg/mL, clear

storage temp.

2-8°C

SMILES string

CC1=C(C)SC2=C1C(C3=CC=C(C=C3)Cl)=N[C@@H](CC(NC4=CC=C(C=C4)C(NC5=C(C=CC=C5)N)=O)=O)C6=NN=C(C)N26

InChI

1S/C32H28ClN7O2S/c1-17-18(2)43-32-28(17)29(20-8-12-22(33)13-9-20)36-26(30-39-38-19(3)40(30)32)16-27(41)35-23-14-10-21(11-15-23)31(42)37-25-7-5-4-6-24(25)34/h4-15,26H,16,34H2,1-3H3,(H,35,41)(H,37,42)/t26-/m0/s1

InChI key

GGZYNJKDGRBRKG-SANMLTNESA-N

Related Categories

Biochem/physiol Actions

Potent dual BET/HDAC inhibitory (+)-JQ1 and CI994 hybrid with higher antiproliferation activty than (+)-JQ1 and/or CI994 in cancer cultures.
TW9 is a potent dual BET/HDAC inhibitory hybrid composed of the BET proteins BRD2/3/4/6 inhibitor (+)-JQ1 and the HDAC1/3 inhibitor CI994. TW9 has similar BRD4 affinity as (+)-JQ1 (BD1/BD2 Kd by ITC = 69/231 nM for TW9, 51/89 nM for JQ1; BD1/BD2/full-length IC50 by NonoBRET 720/74/640 nM for TW9, 231/39/104 nM for JQ1), while being more potent than CI994 against HDAC1 (IC50 = 290 nM/TW9, 960 nM/CI994). TW9 exhibits higher antiproliferation activty than (+)-JQ1 and/or CI994 in cancer cultures (0.05-2 µM; MIA PaCa-2, DAN-G, HPAC).

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
0000239137
0000239136
0000232334
0000239137
0000239136

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Xin Zhang et al.
International journal of cancer, 147(10), 2847-2861 (2020-07-01)
Pancreatic ductal adenocarcinoma (PDAC) is resistant to virtually all chemo- and targeted therapeutic approaches. Epigenetic regulators represent a novel class of drug targets. Among them, BET and HDAC proteins are central regulators of chromatin structure and transcription, and preclinical evidence

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