BBP-21377 Yellow

Cc1cc(Nc2cc(C3CCN(c4cc(F)cc(F)c4C)CC3)n[nH]2)n[nH]1
0.531
Platform Score
2D Structure
BBP-21377
C19H22F2N6 | Exact mass: 372.1874
Key Metrics
-7.1
Vina (kcal/mol)
#1573
Docking Rank
1
Hinge Binder
73
TPSA
372
MW
3
HBD
4.2
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.13
kcal/mol (molecular docking)
Docking Rank#1573 of 1,249
Consensus Score0.2299
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight372.42 Da
TPSA72.6 A^2
HBD3
HBA4
SlogP4.16
Fsp30.368
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.643
SA Score3.00 (1=easy, 10=hard)
CNS MPO2.09 / 4.0
FormulaC19H22F2N6
Exact Mass372.1874
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.6759
Best Source Rank#564
Hinge Binder Aminopyrazole DAD
InChIKeyOUSJXEPIMQAAIY-UHFFFAOYSA-N
Filter PassYes