BBP-20247 Yellow

Cc1cc(Nc2cccc(C3CN(c4cc(C5CC5)ncc4F)C3)c2)n[nH]1
0.547
Platform Score
2D Structure
BBP-20247
C21H22FN5 | Exact mass: 363.1859
Key Metrics
-7.0
Vina (kcal/mol)
#2022
Docking Rank
1
Hinge Binder
57
TPSA
363
MW
2
HBD
4.5
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.97
kcal/mol (molecular docking)
Docking Rank#2022 of 1,249
Consensus Score0.2049
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 Weight363.44 Da
TPSA56.8 A^2
HBD2
HBA4
SlogP4.48
Fsp30.333
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.702
SA Score2.79 (1=easy, 10=hard)
CNS MPO2.53 / 4.0
FormulaC21H22FN5
Exact Mass363.1859
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CC(C4CCCC(C5CC5)C4)C3)C2)C1
Source Versionsv15
Best Source Score0.6934
Best Source Rank#299
Hinge Binder Aminopyrazole DAD
InChIKeyHCXRHCIZGURVEB-UHFFFAOYSA-N
Filter PassYes