BBP-19393 Yellow

Cc1nc(Nc2cc(C)[nH]n2)cc(C2CCCN(C(=O)c3cc(F)ccc3F)C2)n1
0.446
Platform Score
2D Structure
BBP-19393
C21H22F2N6O | Exact mass: 412.1823
Key Metrics
-6.9
Vina (kcal/mol)
#2349
Docking Rank
1
Hinge Binder
87
TPSA
412
MW
2
HBD
3.9
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.87
kcal/mol (molecular docking)
Docking Rank#2349 of 1,249
Consensus Score0.1871
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (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 Weight412.44 Da
TPSA86.8 A^2
HBD2
HBA5
SlogP3.86
Fsp30.333
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.680
SA Score3.11 (1=easy, 10=hard)
CNS MPO2.11 / 4.0
FormulaC21H22F2N6O
Exact Mass412.1823
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCCC(C2CCCC(CC3CCCC3)C2)C1
Source Versionsv14
Best Source Score0.6843
Best Source Rank#269
Hinge Binder Aminopyrazole DAD
InChIKeyJLQVYDOYCIHWMX-UHFFFAOYSA-N
Filter PassYes