BBP-20599 Yellow

Cc1cc(Nc2cnn(C3CCN(Cc4c(F)cccc4F)CC3)c(=O)c2)n[nH]1
0.559
Platform Score
2D Structure
BBP-20599
C20H22F2N6O | Exact mass: 400.1823
Key Metrics
-6.6
Vina (kcal/mol)
#2809
Docking Rank
1
Hinge Binder
79
TPSA
400
MW
2
HBD
3.1
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.63
kcal/mol (molecular docking)
Docking Rank#2809 of 1,249
Consensus Score0.1492
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 Weight400.43 Da
TPSA78.8 A^2
HBD2
HBA6
SlogP3.13
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.688
SA Score2.73 (1=easy, 10=hard)
CNS MPO2.66 / 4.0
FormulaC20H22F2N6O
Exact Mass400.1823
Classification
Scaffold (Murcko)CC1CC(CC2CCCC2)CCC1C1CCC(CC2CCCCC2)CC1
Source Versionsv15
Best Source Score0.6387
Best Source Rank#698
Hinge Binder Aminopyrazole DAD
InChIKeyFJEUDOKIDPIRGD-UHFFFAOYSA-N
Filter PassYes