BBP-20063 Yellow

Cc1cc(Nc2cc(N3CCc4cc(C5CC5)nc(F)c4C3)c(F)cn2)n[nH]1
0.540
Platform Score
2D Structure
BBP-20063
C20H20F2N6 | Exact mass: 382.1718
Key Metrics
-7.2
Vina (kcal/mol)
#1251
Docking Rank
1
Hinge Binder
70
TPSA
382
MW
2
HBD
4.0
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.23
kcal/mol (molecular docking)
Docking Rank#1251 of 1,249
Consensus Score0.2463
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight382.42 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.97
Fsp30.350
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.668
SA Score3.14 (1=easy, 10=hard)
CNS MPO2.48 / 4.0
FormulaC20H20F2N6
Exact Mass382.1718
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CC(C5CC5)CCC4C3)C2)C1
Source Versionsv15
Best Source Score0.7392
Best Source Rank#17
Hinge Binder Aminopyrazole DAD
InChIKeyNBAMWHQXWBGOQD-UHFFFAOYSA-N
Filter PassYes