BBP-20286 Yellow

Cc1cc(Nc2ncc(F)c(N3CCC(c4ccc(F)c(F)c4F)C3)n2)n[nH]1
0.504
Platform Score
2D Structure
BBP-20286
C18H16F4N6 | Exact mass: 392.1373
Key Metrics
-6.9
Vina (kcal/mol)
#2182
Docking Rank
1
Hinge Binder
70
TPSA
392
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-6.92
kcal/mol (molecular docking)
Docking Rank#2182 of 1,249
Consensus Score0.1966
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 Weight392.36 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.80
Fsp30.278
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.522
SA Score3.22 (1=easy, 10=hard)
CNS MPO2.50 / 4.0
FormulaC18H16F4N6
Exact Mass392.1373
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv15
Best Source Score0.6866
Best Source Rank#349
Hinge Binder Aminopyrazole DAD
InChIKeyAJGYMWNFKBTZAR-UHFFFAOYSA-N
Filter PassYes