ChemicalBook CAS DataBase List 2756851-99-5

2756851-99-5

Name	Acetamide, N-[3-chloro-4-(4-methyl-1-piperazinyl)phenyl]-2-[4-(3,4-dihydro-5,7-dimethoxy-4-oxo-2-quinazolinyl)phenoxy]-
CAS	2756851-99-5
Molecular Formula	C29H30ClN5O5
Molecular Weight	564.04
MOL File	2756851-99-5.mol

Chemical Properties

density	1.36±0.1 g/cm3(Predicted)
storage temp.	Store at -20°C
solubility	DMSO : 20 mg/mL (35.46 mM; ultrasonic and warming and adjust pH to 3 with HCl and heat to 60°C)
form	Solid
pka	12.10±0.70(Predicted)
color	White to off-white

Hazard Information

Uses

BRD4/CK2-IN-1 is the first highly effective and oral active dual-target inhibitor of BRD4/CK2 (bromodomain-containing protein 4/casein kinase 2), with IC50s of 180 nM and 230 nM for BRD4 and CK2, respectively. BRD4/CK2-IN-1 has strong anticancer activity without obvious toxicities. BRD4/CK2-IN-1 induces apoptosis and autophagy-associated cell death in triple-negative breast cancer (TNBC)[1]

in vivo

BRD4/CK2-IN-1 (25 and 50 mg/kg; intragastric administration; daily for 19 days) inhibits tumor growth in TNBC xenograft models^[1].
BRD4/CK2-IN-1 (25 and 50mg/kg; intragastric administration; daily for 19 days) shows weak toxicity measured by body weight loss in the MDA-MB-231 and MDA-MB-468 xenograft models^[1].
Preliminary Assessment of Pharmacokinetics (PK) profile of BRD4/CK2-IN-1^[1].

Parameter	iv (1 mg/kg)	po (10 mg/kg)
T_1/2 (h)	4.21±0.57	5.14±0.71
C_max (ng/mL)	237±11	206±6
AUC_0-t (ng·h/mL)	579±49	2079±130
AUC_0-∞ (ng·h/mL)	588±36	2090±146
V_Z (L/kg)	21.1±2.6
CL ((mL/min)/kg)	57.4±1.3
F (%)		32.5

Animal Model:	Female nude mice (BALB/c, 6-8 weeks, 20-22 g) bearing MDA-MB-231 cells^[1]
Dosage:	25 and 50 mg/kg
Administration:	Intragastric administration; daily for 19 days
Result:	Had the most pronounced tumor growth inhibition (TGI) (63.8%) in the MDA-MB-231 xenograft tumor model at 50 mg/kg.

IC 50

BRD4: 180 nM (IC₅₀); CK2: 230 nM (IC₅₀)

References

[1] Zhang J, et al. Discovery of Novel Dual-Target Inhibitor of Bromodomain-Containing Protein 4/Casein Kinase 2 Inducing Apoptosis and Autophagy-Associated Cell Death for Triple-Negative Breast Cancer Therapy. J Med Chem. 2021;64(24):18025-18053. DOI:10.1021/acs.jmedchem.1c01382

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