BAY-7081 |
BAY-7081 : Inhibitor of PDE9A
Probe Summary
Selectivity
Potency
In Vivo
Control Compounds
Chemical Information
References
Vendors
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Probe Summary
| Targets | Biochemical/Biophysical Potency | Cellular Potency |
|---|---|---|
| PDE9A |
|
|
Inhibitor
up to 1 uM
Selectivity
In Vitro Selectivity Assessment
Potency Assay Off-Target:
Selectivity within target family fold differences: PDE1 49x, PDE2A >650x, PDE3B >650x, PDE4B 238x, P ...
Potency Cellular
In Vitro
PDE9A
Mode of Action: Inhibitor
Structure-Activity-Relationship data available? Yes
DOI Reference: 10.1021/acs.jmedchem.2c01267
In Vivo Validations
Rat
Dose: 0.3 mg/Kg IV, 10 mg/Kg PO
Route of delivery:
Intravenous, Oral
Plasma half life:
1.9 h (MRT)
Systemic clearance:
2.4 L/h/Kg
Bioavailability:
61%
Volume of Distribution at Steady-State:
4.5 L/Kg
DOI Reference: 10.1021/acs.jmedchem.2c01267
Dog
Dose: 0.3 mg/Kg IV, 10 mg/Kg PO
Route of delivery:
Intravenous, Oral
Plasma half life:
4.0 h (MRT)
Systemic clearance:
0.9 L/h/Kg
Bioavailability:
80%
Volume of Distribution at Steady-State:
3.0 L/Kg
DOI Reference: 10.1021/acs.jmedchem.2c01267
Negative Control Compounds
BAY-7424
Notes: BAY-7424: Distomer: IC50 > 10 µM (biochemical assay); EC50 > 10 µM (cellular assay); PDE1-11 at Panlabs at 10 µM: clean except for PDE9A (62% inhibition); In-house kinase panel (31 kinases): clean
SMILES:
CCC[C@@H]1CNCC2=C1NC(C(C#N)=C2N1CCC2(CC1)CC2)=O
Chemical Information
| Molecular Formula | C19H27ClN4O |
| SMILEs | CCCC1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2.Cl |
| InChI | InChI=1S/C19H26N4O.ClH/c1-2-3-13-11-21-12-15-16(13)22-18(24)14(10-20)17(15)23-8-6-19(4-5-19)7-9-23;/h13,21H,2-9,11-12H2,1H3,(H,22,24);1H |
| Molecular weight | 362.19 Da |
| AlogP | 0.0 |
| HBond acceptors | 5 |
| HBond donors | 2 |
| Atoms | 52 |