BBP-20163 Green

Cc1cc(Nc2ncc(F)c(N3CCCC(c4c(F)cccc4F)C3)n2)n[nH]1
0.533
Platform Score
2D Structure
BBP-20163
C19H19F3N6 | Exact mass: 388.1623
Key Metrics
-7.5
Vina (kcal/mol)
#482
Docking Rank
1
Hinge Binder
70
TPSA
388
MW
2
HBD
4.1
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.54
kcal/mol (molecular docking)
Docking Rank#482 of 1,249
Consensus Score0.2971
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 Weight388.40 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.05
Fsp30.316
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.706
SA Score3.17 (1=easy, 10=hard)
CNS MPO2.40 / 4.0
FormulaC19H19F3N6
Exact Mass388.1623
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv15
Best Source Score0.7067
Best Source Rank#181
Hinge Binder Aminopyrazole DAD
InChIKeyRSOZUOKIEQELDL-UHFFFAOYSA-N
Filter PassYes