3031483-60-7

Name	2-Pyrrolidinemethanol, 1-[[4-[[4-bromo-3-methyl-5-[(phenylsulfonyl)methyl]phenoxy]methyl]phenyl]methyl]-, (2R)-
CAS	3031483-60-7
Molecular Formula	C27H30BrNO4S
Molecular Weight	544.5
MOL File	3031483-60-7.mol

Synonyms

2-Pyrrolidinemethanol, 1-[[4-[[4-bromo-3-methyl-5-[(phenylsulfonyl)methyl]phenoxy]methyl]phenyl]methyl]-, (2R)-

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Chemical Properties

Boiling point	699.7±55.0 °C(predicted)
density	1.373±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)
pka	14.77±0.10(predicted)

Hazard Information

Uses

SphK1-IN-2 is a potent, selective SphK1 inhibitor with IC50 values of 19.81 nM and ＞10 μM for SphK1 and SphK2, respectively. SphK1-IN-2 exhibits anti-proliferative activities and induces cell cycle arrest and apoptosis. SphK1-IN-2 can be used for cancer research[1].

in vivo

SphK1-IN-2 (50-100 mg/kg; i.p.; daily; for 14 days; female BALB/c nude mice) inhibits the growth of colon tumors and breast tumors in vivo^[1].
SphK1-IN-2 (2-50 mg/kg; p.o., i.p. and i.v.; female BALB/c nude mice) exhibits a long half-life (T_1/2=8.13 h) and high plasma exposure (AUC_last = 8061 h*ng/mL)^[1].

Animal Model:

Female BALB/c nude mice^[1]

Dosage:

2, 20 and 50 mg/kg(Pharmacokinetic Analysis)

Administration:

Oral administration, intraperitoneal injection and intravenous injection

Result:

1.19

admin.	p.o.	i.p.	i.v.
T_max (min)	0.83	0.18
C_max (ng/mL)	171	78582
AUC_last (h*ng/mL)	242	8061	408
T_1/2 (h)	8.13	4.20	2.23
CL_obs (mL/min/kg)			81.10
F (%)	2.38	79.00

Animal Model:	Female BALB/c nude mice^[1]
Dosage:	50 and 100 mg/kg
Administration:	Intraperitoneal injection; daily; for 14 days
Result:	Inhibited the growth of HT29 tumors at a dose of 50 mg/kg and inhibited the growth of MDA-MB-231 breast tumors in a dose-dependent manner.

IC 50

SphK1: 19.81 nM (IC₅₀); SphK2: ＞10 μM (IC₅₀)

References

[1] Zhang S, et, al. Novel Sphingosine Kinase 1 Inhibitor Suppresses Growth of Solid Tumor and Inhibits the Lung Metastasis of Triple-Negative Breast Cancer. J Med Chem. 2022 Jun 9;65(11):7697-7716. DOI:10.1021/acs.jmedchem.2c00040

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