BBP-00281 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(C4(C)CC4)cc3F)ncc2F)n[nH]1
0.508
Platform Score
2D Structure
BBP-00281
C19H19F3N6 | Exact mass: 388.1623
Key Metrics
-7.1
Vina (kcal/mol)
#1751
Docking Rank
1
Hinge Binder
70
TPSA
388
MW
2
HBD
4.5
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.07
kcal/mol (molecular docking)
Docking Rank#1751 of 1,249
Consensus Score0.2203
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 Weight388.40 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.49
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.674
SA Score3.20 (1=easy, 10=hard)
CNS MPO2.18 / 4.0
FormulaC19H19F3N6
Exact Mass388.1623
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CC4)CC3)C2)C1
Source Versionsv13
Best Source Score0.8590
Best Source Rank#281
Hinge Binder Aminopyrazole DAD
InChIKeyZBQUSFBFEUKNDB-UHFFFAOYSA-N
Filter PassYes