BBP-18245 Yellow

Cc1cc(Nc2ncc(F)c(N3CCCC(Oc4ccc(F)cc4F)C3)n2)n[nH]1
0.523
Platform Score
2D Structure
BBP-18245
C19H19F3N6O | Exact mass: 404.1572
Key Metrics
-7.4
Vina (kcal/mol)
#651
Docking Rank
1
Hinge Binder
79
TPSA
404
MW
2
HBD
3.7
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.45
kcal/mol (molecular docking)
Docking Rank#651 of 1,249
Consensus Score0.2822
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 Weight404.40 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP3.72
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.675
SA Score3.13 (1=easy, 10=hard)
CNS MPO2.34 / 4.0
FormulaC19H19F3N6O
Exact Mass404.1572
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv13,v14,v16
Best Source Score0.6899
Best Source Rank#15
Hinge Binder Aminopyrazole DAD
InChIKeyFRLCWZRSLHDIPU-UHFFFAOYSA-N
Filter PassYes