BBP-20566 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CC2c2cc(F)cc(C(=O)N(C)C)c2)n1
0.521
Platform Score
2D Structure
BBP-20566
C22H24FN5O | Exact mass: 393.1965
Key Metrics
-7.3
Vina (kcal/mol)
#936
Docking Rank
1
Hinge Binder
74
TPSA
393
MW
2
HBD
4.3
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.33
kcal/mol (molecular docking)
Docking Rank#936 of 1,249
Consensus Score0.2625
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (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 Weight393.47 Da
TPSA73.9 A^2
HBD2
HBA4
SlogP4.28
Fsp30.318
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.679
SA Score3.60 (1=easy, 10=hard)
CNS MPO2.20 / 4.0
FormulaC22H24FN5O
Exact Mass393.1965
Classification
Scaffold (Murcko)C1CCC(C2CC2C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv15
Best Source Score0.6469
Best Source Rank#662
Hinge Binder Aminopyrazole DAD
InChIKeyOTIDZOHYKGWTMC-UHFFFAOYSA-N
Filter PassYes