BBP-19503 Green

Cc1cc(Nc2ncc(F)c(N3CCc4cc(C(F)(F)F)cc(F)c4C3)n2)n[nH]1
0.521
Platform Score
2D Structure
BBP-19503
C18H15F5N6 | Exact mass: 410.1278
Key Metrics
-8.1
Vina (kcal/mol)
#67
Docking Rank
1
Hinge Binder
70
TPSA
410
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-8.05
kcal/mol (molecular docking)
Docking Rank#67 of 1,249
Consensus Score0.3813
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 Weight410.35 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.11
Fsp30.278
Rotatable Bonds3
Rings4 (3 aromatic)
QED0.636
SA Score2.92 (1=easy, 10=hard)
CNS MPO2.21 / 4.0
FormulaC18H15F5N6
Exact Mass410.1278
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CCCCC4C3)C2)C1
Source Versionsv14
Best Source Score0.6725
Best Source Rank#385
Hinge Binder Aminopyrazole DAD
InChIKeyNIONUEUOLGWIDL-UHFFFAOYSA-N
Filter PassYes