BBP-21809 Yellow

Cc1cc(F)c(N(C)c2nc(Nc3cc(C)[nH]n3)cc(C3CCOCC3)n2)c(F)c1
0.496
Platform Score
2D Structure
BBP-21809
C21H24F2N6O | Exact mass: 414.198
Key Metrics
-7.2
Vina (kcal/mol)
#1381
Docking Rank
1
Hinge Binder
79
TPSA
414
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-7.19
kcal/mol (molecular docking)
Docking Rank#1381 of 1,249
Consensus Score0.2401
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 Weight414.46 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP4.50
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.640
SA Score3.10 (1=easy, 10=hard)
CNS MPO1.87 / 4.0
FormulaC21H24F2N6O
Exact Mass414.198
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv17,v18
Best Source Score0.7823
Best Source Rank#29
Hinge Binder Aminopyrazole DAD
InChIKeyZVXKYFFONPGMSE-UHFFFAOYSA-N
Filter PassYes