BBP-20980 Yellow

Cc1cc(Nc2cc(F)cc(C3CCN(c4ncc(F)c(C5CC5)n4)C3)c2)n[nH]1
0.513
Platform Score
2D Structure
BBP-20980
C21H22F2N6 | Exact mass: 396.1874
Key Metrics
-6.8
Vina (kcal/mol)
#2580
Docking Rank
1
Hinge Binder
70
TPSA
396
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.77
kcal/mol (molecular docking)
Docking Rank#2580 of 1,249
Consensus Score0.1713
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 Weight396.45 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.40
Fsp30.381
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.669
SA Score3.36 (1=easy, 10=hard)
CNS MPO2.17 / 4.0
FormulaC21H22F2N6
Exact Mass396.1874
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCC(C5CC5)C4)C3)C2)C1
Source Versionsv16,v17
Best Source Score0.7356
Best Source Rank#109
Hinge Binder Aminopyrazole DAD
InChIKeyXPIYESNJGWISJO-UHFFFAOYSA-N
Filter PassYes