BAY-069 |
BAY-069 : Inhibitor of BCAT1, BCAT2
Probe Summary
Selectivity
Potency
In Vivo
Control Compounds
Chemical Information
References
Vendors
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Probe Summary
| Targets | Biochemical/Biophysical Potency | Cellular Potency |
|---|---|---|
| BCAT1 |
|
|
| BCAT2 |
|
|
Inhibitor
up to 1 uM
Selectivity
In Vitro Selectivity Assessment
Selectivity Assessment Description:
Aspartate transaminase: GOT1 and GOT2: IC50 > 50 μM
Clean panel (Tested 30 kinases, 30 proteases and ...
Potency Cellular
In Vitro
BCAT1
Mode of Action: Inhibitor
Structure-Activity-Relationship data available? Yes
DOI Reference: 10.1021/acs.jmedchem.2c00441
BCAT2
Mode of Action: Inhibitor
Structure-Activity-Relationship data available? Yes
DOI Reference: 10.1021/acs.jmedchem.2c00441
In Vivo Validations
Rat
Dose: 0.3 mg/Kg
Route of delivery:
Intravenous
Plasma half life:
1.6 h
Systemic clearance:
0.64 L/h/kg
Cmax:
16 Kg/L
Area Under the Curve::
2.9 kg*h/L
Volume of Distribution at Steady-State:
0.25 L/Kg
DOI Reference: 10.1021/acs.jmedchem.2c00441
Dose: 0.6 mg/Kg
Route of delivery:
Oral
Plasma half life:
2.2 h
Cmax:
0.48 Kg/L
Tmax:
2 h
Area Under the Curve::
2.5 kg*h/L
Bioavailability:
89 %
DOI Reference: 10.1021/acs.jmedchem.2c00441
Mouse
Dose: 25, 50, 100 mg/Kg
Route of delivery:
Oral
Cmax:
17, 46, 130 nM
Area Under the Curve::
16, 53, 270 h*mg/L
DOI Reference: 10.1021/acs.jmedchem.2c00441
Negative Control Compounds
BAY-771
Notes: BAY-771: Biochemical assay: BCAT1 IC50 = 6.5 µM; BCAT2 IC50 = 10.8 µM Cellular mechanistic assay: U-87-MG (high BCAT1 expressing) cells: IC50 = 6.2 µM (17-fold)
Chemical Information
| Molecular Formula | C22H14ClF3N2O3 |
| SMILEs | Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c2ccccc2c1Cl |
| InChI | InChI=1S/C22H14ClF3N2O3/c1-12-6-2-5-9-16(12)31-17-10-15(13-7-3-4-8-14(13)20(17)23)28-19(29)11-18(22(24,25)26)27-21(28)30/h2-11H,1H3,(H,27,30) |
| Molecular weight | 446.06 Da |
| AlogP | 5.451920000000003 |
| HBond acceptors | 5 |
| HBond donors | 1 |
| Atoms | 45 |