BAY-1797 |
BAY-1797 : Inhibitor of P2RX4
Probe Summary
Selectivity
Potency
In Vivo
Control Compounds
Chemical Information
References
Vendors
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Probe Summary
| Targets | Biochemical/Biophysical Potency | Cellular Potency |
|---|---|---|
| P2RX4 |
|
|
Inhibitor
In an inflammatory pain model, oral (p.o.) dosing and required 25-50 mg/kg.
100-1000 nM
Selectivity
In Vitro Selectivity Assessment
Selectivity Assessment Description:
Selectivity against family members was tested, all > 30 fold (P2RX1 (IC50 > 50 µM), P2RX2 (IC50 > 30 ...
Potency Cellular
In Vitro
P2RX4
Mode of Action: Inhibitor
Structure-Activity-Relationship data available? No
DOI Reference: 10.1021/acs.jmedchem.9b01304
In Vivo Validations
Rat
Dose: 1 mg/Kg
Route of delivery:
Intravenous
Plasma half life:
2.64 h
Systemic clearance:
0.48 L/(h*kg)
Area Under the Curve::
1.06 kg*h/L
Bioavailability:
43%
Volume of Distribution at Steady-State:
2.77 L/kg
DOI Reference: 10.1021/acs.jmedchem.9b01304
Dose: 2 mg/kg
Route of delivery:
Oral
Plasma half life:
2.6 h
Tmax:
4.0 h
Fb :
43.0 %
Volume of Distribution at Steady-State:
2.8 L/kg
DOI Reference: 10.1021/acs.jmedchem.9b01304
Negative Control Compounds
BAY-207
Notes: Structure related compound BAY-207 with no P2RX4 activity (human P2RX4 IC50 > 25 µM (HEK, Ca2+). Shows off-target activity in the GPCR scan: the closest hits are GABA/PBR (Ki= 250.13 nM) and ADRA2C (Ki= 654.33 nM).
Chemical Information
| Molecular Formula | C20H17ClN2O4S |
| SMILEs | NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1 |
| InChI | InChI=1S/C20H17ClN2O4S/c21-15-7-4-8-17(12-15)27-18-10-9-16(13-19(18)28(22,25)26)23-20(24)11-14-5-2-1-3-6-14/h1-10,12-13H,11H2,(H,23,24)(H2,22,25,26) |
| Molecular weight | 416.06 Da |
| AlogP | 3.9609000000000023 |
| HBond acceptors | 6 |
| HBond donors | 3 |
| Atoms | 45 |
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