[CAS NO. 1303470-48-5] KHK-IN-1hydrochloride
PRODUCTS SPECIFICATIONS [1303470-48-5]
DESCRIPTION [1303470-48-5]
Overview
| MDL | MFCD29472233 |
|---|---|
| Molecular Weight | 459.01 |
| Molecular Formula | C21H27ClN8S |
| SMILES | [H]Cl.CSC(C=CC=C1)=C1NC2=NC(N3CCNCC3)=NC4=C2N=CN=C4NCC5CC5 |
Summary
KHK-IN-1 hydrochloride (compound 8) is a selective and cell membrane permeable ketohexokinase ( KHK ) inhibitor ( IC 50 =12 nM; F=34%). KHK-IN-1 hydrochloride inhibits the production of F1P in HepG2 cell lysates ( IC>sub>50 =400 nM). KHK-IN-1 hydrochloride has potential for the study of diabetes and obesity [1] .
IC50 & Target
IC50=12 nM (KHK) [1] .
In Vitro
KHK-IN-1 hydrochloride stable in human and rat liver microsome preparations (88 and 72% remaining at 10 min) and do not significantly inhibit cytochrome P450s from human liver microsomes (1A2, 2C19, 2D6, 2C9, and 3A4)
[1]
.
KHK-IN-1 hydrochloride (0-10 µM; incubate 30 min, then add to 15 mM fructose and incubate for another 3 h) inhibits production of F1P in HepG2 cell lysates with an IC
50
value of 400 nM
[1]
.
MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Cell Viability Assay [1]
| Cell Line: | HepG2 cells |
| Concentration: | 0-10 µM |
| Incubation Time: | Incubate 30 min, then add to 15 mM fructose and incubate for another 3 h |
| Result: | Exhibited inhibition of F1P production in HepG2 cell lysates (IC 50 =400 nM). |
In Vivo
KHK-IN-1 hydrochloride (10 mg/kg; p.o.; single) shows oral bioavailability of 34% in rats [1] .
MCE has not independently confirmed the accuracy of these methods. They are for reference only.
| Animal Model: | Male Sprague-Dawley rats (~250 g) [1] . |
| Dosage: | 10 mg/kg |
| Administration: | Oral gavage; single |
| Result: | Exhibited reasonable oral bioavailability in rats (F=34%; oral t 1/2 =4 h), but had a high volume of distribution (Vd ss = 32 L/kg) and a high rate of clearance (CL=160 mL/min/kg). |
Appearance
Solid
Shipping
Room temperature in continental US; may vary elsewhere.
Storage
-20°C, sealed storage, away from moisture
* In solvent : -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture)
Solvent & Solubility
DMSO : 25 mg/mL ( 54.47 mM ; Need ultrasonic)
H 2 O : 14.29 mg/mL ( 31.13 mM ; ultrasonic and warming and heat to 60°C)
Stock Solutions
| Concentration Solvent Mass | 1 mg | 5 mg | 10 mg |
|---|
| 1 mM | 2.1786 mL | 10.8930 mL | 21.7860 mL |
| 5 mM | 0.4357 mL | 2.1786 mL | 4.3572 mL |
| 10 mM | 0.2179 mL | 1.0893 mL | 2.1786 mL |
-
1.
-
2.
Add each solvent one by one: 10% DMSO >> 90% (20% SBE-β-CD in saline)
Solubility: ≥ 2.08 mg/mL (4.53 mM); Clear solution