BBP-22119 Yellow

COc1nc(N2CCC(c3cc(C)c(F)c(Nc4cc(C)[nH]n4)c3)C2)nc(C)c1F
0.491
Platform Score
2D Structure
BBP-22119
C21H24F2N6O | Exact mass: 414.198
Key Metrics
-7.0
Vina (kcal/mol)
#1993
Docking Rank
1
Hinge Binder
79
TPSA
414
MW
2
HBD
4.1
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.99
kcal/mol (molecular docking)
Docking Rank#1993 of 1,249
Consensus Score0.2067
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 Weight414.46 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP4.15
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.653
SA Score3.47 (1=easy, 10=hard)
CNS MPO2.05 / 4.0
FormulaC21H24F2N6O
Exact Mass414.198
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv17
Best Source Score0.7150
Best Source Rank#462
Hinge Binder Aminopyrazole DAD
InChIKeyWNRDVIDUZFIPLF-UHFFFAOYSA-N
Filter PassYes