BBP-20367 Yellow

Cc1cc(Nc2cc(C3CCCN(C(=O)c4c(F)cc(F)cc4F)C3)ncn2)n[nH]1
0.447
Platform Score
2D Structure
BBP-20367
C20H19F3N6O | Exact mass: 416.1572
Key Metrics
-7.7
Vina (kcal/mol)
#239
Docking Rank
1
Hinge Binder
87
TPSA
416
MW
2
HBD
3.7
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.73
kcal/mol (molecular docking)
Docking Rank#239 of 1,249
Consensus Score0.3283
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight416.41 Da
TPSA86.8 A^2
HBD2
HBA5
SlogP3.69
Fsp30.300
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.677
SA Score3.25 (1=easy, 10=hard)
CNS MPO2.17 / 4.0
FormulaC20H19F3N6O
Exact Mass416.1572
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCCC(C2CCCC(CC3CCCC3)C2)C1
Source Versionsv15
Best Source Score0.6758
Best Source Rank#446
Hinge Binder Aminopyrazole DAD
InChIKeyIGXOJNRMLMWTFL-UHFFFAOYSA-N
Filter PassYes