BBP-02438 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(F)cc3F)nc(-c3cn(C)cn3)c2F)n[nH]1
0.400
Platform Score
2D Structure
BBP-02438
C19H16F4N8 | Exact mass: 432.1434
Key Metrics
-6.6
Vina (kcal/mol)
#2814
Docking Rank
1
Hinge Binder
88
TPSA
432
MW
2
HBD
4.0
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.63
kcal/mol (molecular docking)
Docking Rank#2814 of 1,249
Consensus Score0.1487
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 Weight432.39 Da
TPSA87.5 A^2
HBD2
HBA7
SlogP3.98
Fsp30.158
Rotatable Bonds5
Rings4 (4 aromatic)
QED0.464
SA Score3.33 (1=easy, 10=hard)
CNS MPO1.90 / 4.0
FormulaC19H16F4N8
Exact Mass432.1434
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCC3)C2)CC1
Source Versionsv15
Best Source Score0.8126
Best Source Rank#619
Hinge Binder Aminopyrazole DAD
InChIKeyIWSFYTLKRPSQDZ-UHFFFAOYSA-N
Filter PassYes