BBP-20078 Yellow

Cc1cc(Nc2cc(C3CC3c3cc(F)ncc3F)nc(C3CC3)n2)n[nH]1
0.531
Platform Score
2D Structure
BBP-20078
C19H18F2N6 | Exact mass: 368.1561
Key Metrics
-7.4
Vina (kcal/mol)
#711
Docking Rank
1
Hinge Binder
79
TPSA
368
MW
2
HBD
4.1
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.42
kcal/mol (molecular docking)
Docking Rank#711 of 1,249
Consensus Score0.2783
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.5 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight368.39 Da
TPSA79.4 A^2
HBD2
HBA5
SlogP4.07
Fsp30.368
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.664
SA Score3.90 (1=easy, 10=hard)
CNS MPO2.41 / 4.0
FormulaC19H18F2N6
Exact Mass368.1561
Classification
Scaffold (Murcko)C1CCC(C2CC2C2CC(CC3CCCC3)CC(C3CC3)C2)CC1
Source Versionsv15
Best Source Score0.7294
Best Source Rank#38
Hinge Binder Aminopyrazole DAD
InChIKeyJXDJNPZCXYGTHL-UHFFFAOYSA-N
Filter PassYes