BBP-19751 Yellow

CCCc1ccc(N2CC(c3cc(Nc4cc(C)[nH]n4)cc(F)n3)C3CC32)nc1
0.501
Platform Score
2D Structure
BBP-19751
C22H25FN6 | Exact mass: 392.2125
Key Metrics
-7.0
Vina (kcal/mol)
#2031
Docking Rank
1
Hinge Binder
70
TPSA
392
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.97
kcal/mol (molecular docking)
Docking Rank#2031 of 1,249
Consensus Score0.2043
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 Weight392.48 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.34
Fsp30.409
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.611
SA Score4.10 (1=easy, 10=hard)
CNS MPO2.23 / 4.0
FormulaC22H25FN6
Exact Mass392.2125
Classification
Scaffold (Murcko)C1CCC(C2CC(C3CCCC(CC4CCCC4)C3)C3CC23)CC1
Source Versionsv14
Best Source Score0.6455
Best Source Rank#665
Hinge Binder Aminopyrazole DAD
InChIKeyXOJVAHPYBVVEAH-UHFFFAOYSA-N
Filter PassYes