BBP-00690 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(C4CC4)cc3F)nc3c2ncn3C)n[nH]1
0.451
Platform Score
2D Structure
BBP-00690
C20H20F2N8 | Exact mass: 410.1779
Key Metrics
-7.2
Vina (kcal/mol)
#1292
Docking Rank
1
Hinge Binder
88
TPSA
410
MW
2
HBD
4.1
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.21
kcal/mol (molecular docking)
Docking Rank#1292 of 1,249
Consensus Score0.2437
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-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 Weight410.43 Da
TPSA87.5 A^2
HBD2
HBA7
SlogP4.06
Fsp30.300
Rotatable Bonds5
Rings5 (4 aromatic)
QED0.516
SA Score3.14 (1=easy, 10=hard)
CNS MPO2.01 / 4.0
FormulaC20H20F2N8
Exact Mass410.1779
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC(C4CC4)CC3)CC3CCCC32)C1
Source Versionsv13,v14
Best Source Score0.8349
Best Source Rank#690
Hinge Binder Aminopyrazole DAD
InChIKeyGFOBMMYLBWMCHW-UHFFFAOYSA-N
Filter PassYes