BBP-25942 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(C4CC4)cc3F)nc3c2CC3)n[nH]1
0.574
Platform Score
2D Structure
BBP-25942
C20H20F2N6 | Exact mass: 382.1718
Key Metrics
-7.5
Vina (kcal/mol)
#639
Docking Rank
1
Hinge Binder
70
TPSA
382
MW
2
HBD
4.3
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.46
kcal/mol (molecular docking)
Docking Rank#639 of 1,249
Consensus Score0.2834
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (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 Weight382.42 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.27
Fsp30.350
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.690
SA Score3.11 (1=easy, 10=hard)
CNS MPO2.33 / 4.0
FormulaC20H20F2N6
Exact Mass382.1718
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC(C4CC4)CC3)CC3CCC32)C1
Source Versionsv33
Best Source Score0.8103
Best Source Rank#4
Hinge Binder Aminopyrazole DAD
InChIKeyGIXDPYOTLHQWAN-UHFFFAOYSA-N
Filter PassYes