| Identification | Back Directory | [Name]
2-Pyrrolidinemethanol, 1-[[4-[[4-bromo-3-methyl-5-[(phenylsulfonyl)methyl]phenoxy]methyl]phenyl]methyl]-, (2R)- | [CAS]
3031483-60-7 | [Synonyms]
2-Pyrrolidinemethanol, 1-[[4-[[4-bromo-3-methyl-5-[(phenylsulfonyl)methyl]phenoxy]methyl]phenyl]methyl]-, (2R)- | [Molecular Formula]
C27H30BrNO4S | [MOL File]
3031483-60-7.mol | [Molecular Weight]
544.5 |
| Chemical Properties | Back Directory | [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 | Back Directory | [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 (T1/2=8.13 h) and high plasma exposure (AUClast = 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. | | Tmax (min) | 0.83 | 0.18 | | | Cmax (ng/mL) | 171 | 78582 | | | AUClast (h*ng/mL) | 242 | 8061 | 408 | | T1/2 (h) | 8.13 | 4.20 | 2.23 | | CL_obs (mL/min/kg) | | | 81.10 | | F (%) | 2.38 | 79.00 | |
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| 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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