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SML2335

IACS-9571 trifluoroacetate salt

≥98% (HPLC)

Synonym(s):

IACS 009571-001-4 trifluoroacetate, N-(6-(3-(4-(Dimethylamino)butoxy)-5-propoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)-3,4-dimethoxybenzenesulfonamide trifluoroacetate, N-[6-[3-[4-(Dimethylamino)butoxy]-5-propoxyphenoxy]-2,3-dihydro-1,3-dimethyl-2-oxo-1H-benzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide trifluoroacetate

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About This Item

Empirical Formula (Hill Notation):
C32H42N4O8S · CF3CO2H
CAS Number:
1883598-69-3
Molecular Weight:
756.79
UNSPSC Code:
12352200
NACRES:
NA.21
Assay:
≥98% (HPLC)
Form:
powder
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assay

≥98% (HPLC)

form

powder

color

white to beige

solubility

DMSO: 2 mg/mL, clear

storage temp.

2-8°C

SMILES string

O=S(C1=CC=C(C(OC)=C1)OC)(NC2=C(C=C(C3=C2)N(C(N3C)=O)C)OC4=CC(OCCC)=CC(OCCCCN(C)C)=C4)=O.FC(F)(C(O)=O)F

InChI

1S/C32H42N4O8S.C2HF3O2/c1-8-14-42-22-16-23(43-15-10-9-13-34(2)3)18-24(17-22)44-30-21-28-27(35(4)32(37)36(28)5)20-26(30)33-45(38,39)25-11-12-29(40-6)31(19-25)41-7;3-2(4,5)1(6)7/h11-12,16-21,33H,8-10,13-15H2,1-7H3;(H,6,7)

InChI key

GAOCLDPTFLDJIP-UHFFFAOYSA-N

Biochem/physiol Actions

IACS-9571 is a dimethylamine analogue.
High affinity, potent and selective dual BRPF1 & TRIM24 bromodomain (BrD) inhibitor with good pharmacokinetics and oral availability in mice in vivo.
IACS-9571 is a high-affinity, potent TRIM24/BRPF1 bromodomain (BrD) inhibitor (Kd = 1.3/2.1 nM by DiscoveRx) with good selectivity over other BrDs (BRPF2/3 Kd = 12/27 nM, BAZ2B/TAF1 BrD2/BRD4 BrD1,2 Kd = 0.4/1.8/>10 μM by DiscoveRx; ≤63% binding inhibition of 25 other BrDs at 1 μM). IACS-9571 potently blocks H3K23Ac peptide from TRIM24 BrD binding (IC50 = 7.6 nM) and displaces ectopically expressed TRIM24 PHD-BrD from endogenous histone H3 in 2-hr 5 μM SAHA-stimulated HeLa cells (IC50 = 50 nM). When adiministered in mice, IACS-9571 exhibits good pharmacokinetics and oral availability in vivo (F = 29%, 10 mg/kg p.o.).

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

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