BBP-19658 Yellow

Fc1cc(F)c(OC2CN(c3nc(Nc4cc(C5CC5)[nH]n4)ncc3F)C2)c(F)c1
0.511
Platform Score
2D Structure
BBP-19658
C19H16F4N6O | Exact mass: 420.1322
Key Metrics
-7.2
Vina (kcal/mol)
#1295
Docking Rank
1
Hinge Binder
79
TPSA
420
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-7.21
kcal/mol (molecular docking)
Docking Rank#1295 of 1,249
Consensus Score0.2435
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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 Weight420.37 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP3.65
Fsp30.316
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.593
SA Score2.96 (1=easy, 10=hard)
CNS MPO2.26 / 4.0
FormulaC19H16F4N6O
Exact Mass420.1322
Classification
Scaffold (Murcko)C1CCC(CC2CC(C3CCCC(CC4CCC(C5CC5)C4)C3)C2)CC1
Source Versionsv14
Best Source Score0.6559
Best Source Rank#558
Hinge Binder Aminopyrazole DAD
InChIKeyZMBUBRYSHIXLFK-UHFFFAOYSA-N
Filter PassYes