BBP-21965 Yellow

Cc1cc(Nc2cc(C3CCN(C)CC3)nc(Cc3c(F)cc(F)cc3F)n2)n[nH]1
0.524
Platform Score
2D Structure
BBP-21965
C21H23F3N6 | Exact mass: 416.1936
Key Metrics
-7.2
Vina (kcal/mol)
#1440
Docking Rank
1
Hinge Binder
70
TPSA
416
MW
2
HBD
4.1
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.17
kcal/mol (molecular docking)
Docking Rank#1440 of 1,249
Consensus Score0.2370
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 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight416.45 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.07
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.656
SA Score2.91 (1=easy, 10=hard)
CNS MPO2.19 / 4.0
FormulaC21H23F3N6
Exact Mass416.1936
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv17
Best Source Score0.7358
Best Source Rank#258
Hinge Binder Aminopyrazole DAD
InChIKeyNAZPDUQIDZNKSS-UHFFFAOYSA-N
Filter PassYes