BBP-06022 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(C4CCN(C)C4)cc3F)ncc2F)n[nH]1
0.539
Platform Score
2D Structure
BBP-06022
C20H22F3N7 | Exact mass: 417.1889
Key Metrics
-7.0
Vina (kcal/mol)
#2055
Docking Rank
1
Hinge Binder
73
TPSA
417
MW
2
HBD
3.9
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.96
kcal/mol (molecular docking)
Docking Rank#2055 of 1,249
Consensus Score0.2026
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight417.44 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.86
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.657
SA Score3.54 (1=easy, 10=hard)
CNS MPO2.25 / 4.0
FormulaC20H22F3N7
Exact Mass417.1889
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CCCC4)CC3)C2)C1
Source Versionsv20,v21,v25,v38,v39
Best Source Score0.8955
Best Source Rank#1
Hinge Binder Aminopyrazole DAD
InChIKeyBIDXFNBYBRGLAT-UHFFFAOYSA-N
Filter PassYes