BBP-26318 LEAD Green

Cc1cc(F)c(N(C)c2nc3c(c(Nc4cc(C)[nH]n4)n2)CN(CC2CC2)CC3)c(F)c1
0.513
Platform Score
2D Structure
BBP-26318
C23H27F2N7 | Exact mass: 439.2296
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
440
MW
2
HBD
4.4
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 0.9 (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 Weight439.51 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.37
Fsp30.435
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.594
SA Score3.14 (1=easy, 10=hard)
CNS MPO1.83 / 4.0
FormulaC23H27F2N7
Exact Mass439.2296
Classification
Scaffold (Murcko)C1CCC(CC2CC3CCC(CC4CC4)CC3C(CC3CCCC3)C2)CC1
Source Versionsv33
Best Source Score0.7433
Best Source Rank#469
Hinge Binder Aminopyrazole DAD
InChIKeyZZIWYDCEBNCSRM-UHFFFAOYSA-N
Filter PassYes