BBP-20881 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCCN(C(=O)Cc3cccs3)C2)n1
0.521
Platform Score
2D Structure
BBP-20881
C21H25N5OS | Exact mass: 395.178
Key Metrics
-6.8
Vina (kcal/mol)
#2551
Docking Rank
1
Hinge Binder
74
TPSA
396
MW
2
HBD
4.2
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.78
kcal/mol (molecular docking)
Docking Rank#2551 of 1,249
Consensus Score0.1734
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
HepatotoxicityNegative
Flags: ["P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight395.53 Da
TPSA73.9 A^2
HBD2
HBA5
SlogP4.17
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.680
SA Score3.17 (1=easy, 10=hard)
CNS MPO2.23 / 4.0
FormulaC21H25N5OS
Exact Mass395.178
Classification
Scaffold (Murcko)CC(CC1CCCC1)C1CCCC(C2CCCC(CC3CCCC3)C2)C1
Source Versionsv15
Best Source Score0.5721
Best Source Rank#995
Hinge Binder Aminopyrazole DAD
InChIKeyPBJVFCOJFDLHMD-UHFFFAOYSA-N
Filter PassYes