BBP-19906 Yellow

Cc1cc(Nc2nccc(N3CCC(N4CCc5c(F)cccc54)CC3)n2)n[nH]1
0.595
Platform Score
2D Structure
BBP-19906
C21H24FN7 | Exact mass: 393.2077
Key Metrics
-7.5
Vina (kcal/mol)
#610
Docking Rank
1
Hinge Binder
73
TPSA
393
MW
2
HBD
3.4
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.47
kcal/mol (molecular docking)
Docking Rank#610 of 1,249
Consensus Score0.2855
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 Weight393.47 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.42
Fsp30.381
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.708
SA Score2.74 (1=easy, 10=hard)
CNS MPO2.64 / 4.0
FormulaC21H24FN7
Exact Mass393.2077
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCC5CCCCC54)CC3)C2)C1
Source Versionsv14
Best Source Score0.6317
Best Source Rank#838
Hinge Binder Aminopyrazole DAD
InChIKeyXTXRGMDHFWXSSG-UHFFFAOYSA-N
Filter PassYes