BBP-07532 Yellow

CN1CC(c2cc(F)c(N(C)c3ncc(Cl)c(Nc4cc(F)[nH]n4)n3)c(F)c2)C1
0.510
Platform Score
2D Structure
BBP-07532
C18H17ClF3N7 | Exact mass: 423.1186
Key Metrics
-6.8
Vina (kcal/mol)
#2537
Docking Rank
1
Hinge Binder
73
TPSA
424
MW
2
HBD
3.8
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.79
kcal/mol (molecular docking)
Docking Rank#2537 of 1,249
Consensus Score0.1745
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
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight423.83 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.81
Fsp30.278
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.650
SA Score3.37 (1=easy, 10=hard)
CNS MPO2.23 / 4.0
FormulaC18H17ClF3N7
Exact Mass423.1186
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CCC4)CC3)C2)C1
Source Versionsv21
Best Source Score0.8417
Best Source Rank#705
Hinge Binder Aminopyrazole DAD
InChIKeyOIZGRLIYLCCVLX-UHFFFAOYSA-N
Filter PassYes