BBP-25705 Red

Cc1cc(Nc2nc(N3CC4CC4(F)C3)nc(-c3cncn3C)c2C2CC2)n[nH]1
0.312
Platform Score
2D Structure
BBP-25705
C20H23FN8 | Exact mass: 394.203
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
88
TPSA
394
MW
2
HBD
3.1
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- (non-penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight394.46 Da
TPSA87.5 A^2
HBD2
HBA7
SlogP3.08
Fsp30.500
Rotatable Bonds5
Rings6 (3 aromatic)
QED0.692
SA Score4.25 (1=easy, 10=hard)
CNS MPO2.62 / 4.0
FormulaC20H23FN8
Exact Mass394.203
Classification
Scaffold (Murcko)C1CCC(CC2CC(C3CC4CC4C3)CC(C3CCCC3)C2C2CC2)C1
Source Versionsv32
Best Source Score0.7140
Best Source Rank#743
Hinge Binder Aminopyrazole DAD
InChIKeyMUFSLWMFNKAXKI-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6