BBP-08966 Yellow

CCN(C)c1nc(Nc2cc(C)[nH]n2)nc(N(C)c2c(F)cc(C3CC3)cc2F)n1
0.432
Platform Score
2D Structure
BBP-08966
C20H24F2N8 | Exact mass: 414.2092
Key Metrics
-6.7
Vina (kcal/mol)
#2648
Docking Rank
1
Hinge Binder
86
TPSA
414
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.74
kcal/mol (molecular docking)
Docking Rank#2648 of 1,249
Consensus Score0.1660
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight414.46 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP4.03
Fsp30.400
Rotatable Bonds7
Rings4 (3 aromatic)
QED0.604
SA Score3.14 (1=easy, 10=hard)
CNS MPO2.02 / 4.0
FormulaC20H24F2N8
Exact Mass414.2092
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CC4)CC3)C2)C1
Source Versionsv23
Best Source Score0.8294
Best Source Rank#635
Hinge Binder Aminopyrazole DAD
InChIKeyQWCNIAYIKXPHOX-UHFFFAOYSA-N
Filter PassYes