RILZABRUTINIB |
RILZABRUTINIB : Covalent Inhibitor of BTK
Probe Summary
Selectivity
Potency
In Vivo
Control Compounds
Chemical Information
References
Vendors
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Probe Summary
| Targets | Biochemical/Biophysical Potency | Cellular Potency |
|---|---|---|
| BTK |
|
|
Covalent Inhibitor
up to 1 uM
Selectivity
In Vitro Selectivity Assessment
Selectivity Assessment Description:
The selectivity of PRN1008 was evaluated in a panel of 251 kinases. The highest levels of inhibition ...
Potency Cellular
In Vitro
BTK
Mode of Action: Covalent Inhibitor
Structure-Activity-Relationship data available? Yes
DOI Reference: 10.1021/acs.jmedchem.1c01170
In Vivo Validations
Rat
Dose: 2 mg/Kg IV, 20 mg/Kg PO
Route of delivery:
Intravenous, Oral
Systemic clearance:
66 mL/min/kg
Cmax:
270 ng/mL
Area Under the Curve::
622 ng·hr/mL
Bioavailability:
12.3%
DOI Reference: 10.1021/acs.jmedchem.1c01170
Negative Control Compounds
cpd 17
Notes: Biochemical BTK IC50 = 218 nM, no in Cell activity
SMILES:
NC1=C2C(N(C3CN(C(C(C#N)=CC(C)C)=O)C3)N=C2C4=C(F)C=C(OC5=CC=CC=C5)C=C4)=NC=N1
Chemical Information
| Molecular Formula | C36H40FN9O3 |
| SMILEs | CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1 |
| InChI | InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1 |
| Molecular weight | 665.32 Da |
| AlogP | 4.41538 |
| HBond acceptors | 12 |
| HBond donors | 2 |
| Atoms | 89 |
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