BBP-28438 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(C4(C)CN(C)C4)cc3F)ncc2C2CC2)n[nH]1
0.512
Platform Score
2D Structure
BBP-28438
C23H27F2N7 | Exact mass: 439.2296
Key Metrics
-7.2
Vina (kcal/mol)
#1499
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
-7.16
kcal/mol (molecular docking)
Docking Rank#1499 of 1,249
Consensus Score0.2345
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight439.51 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.38
Fsp30.435
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.594
SA Score3.40 (1=easy, 10=hard)
CNS MPO1.83 / 4.0
FormulaC23H27F2N7
Exact Mass439.2296
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC(C4CCC4)CC3)CCC2C2CC2)C1
Source Versionsv36
Best Source Score0.8100
Best Source Rank#7
Hinge Binder Aminopyrazole DAD
InChIKeyQLYOXSKOSQZYAM-UHFFFAOYSA-N
Filter PassYes