BBP-26726 Green

Cc1cc(Nc2ncnc(N3CCc4cc(F)ccc43)c2C2CC2)n[nH]1
0.515
Platform Score
2D Structure
BBP-26726
C19H19FN6 | Exact mass: 350.1655
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
70
TPSA
350
MW
2
HBD
4.0
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
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 Weight350.40 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.96
Fsp30.316
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.745
SA Score2.77 (1=easy, 10=hard)
CNS MPO2.65 / 4.0
FormulaC19H19FN6
Exact Mass350.1655
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CCCCC43)C2C2CC2)C1
Source Versionsv33
Best Source Score0.7069
Best Source Rank#917
Hinge Binder Aminopyrazole DAD
InChIKeyWWTIDVCLJKZSBZ-UHFFFAOYSA-N
Filter PassYes