BBP-00141 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(C4CC4)cc3F)nc3c2C3N(C)C)n[nH]1
0.527
Platform Score
2D Structure
BBP-00141
C21H23F2N7 | Exact mass: 411.1983
Key Metrics
-6.5
Vina (kcal/mol)
#2914
Docking Rank
1
Hinge Binder
73
TPSA
411
MW
2
HBD
4.1
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.55
kcal/mol (molecular docking)
Docking Rank#2914 of 1,249
Consensus Score0.1355
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 Weight411.46 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.14
Fsp30.381
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.635
SA Score3.85 (1=easy, 10=hard)
CNS MPO2.15 / 4.0
FormulaC21H23F2N7
Exact Mass411.1983
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC(C4CC4)CC3)CC3CC23)C1
Source Versionsv13
Best Source Score0.8707
Best Source Rank#141
Hinge Binder Aminopyrazole DAD
InChIKeyIMFPRWHLLBKWPY-UHFFFAOYSA-N
Filter PassYes