BBP-20181 Yellow

Cc1cc(N2CCC(c3ccc(F)c(Nc4cc(C)[nH]n4)c3)C2)nc(N(C)C)n1
0.531
Platform Score
2D Structure
BBP-20181
C21H26FN7 | Exact mass: 395.2234
Key Metrics
-7.2
Vina (kcal/mol)
#1488
Docking Rank
1
Hinge Binder
73
TPSA
395
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-7.16
kcal/mol (molecular docking)
Docking Rank#1488 of 1,249
Consensus Score0.2350
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight395.49 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.76
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.685
SA Score3.22 (1=easy, 10=hard)
CNS MPO2.46 / 4.0
FormulaC21H26FN7
Exact Mass395.2234
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv15
Best Source Score0.7027
Best Source Rank#208
Hinge Binder Aminopyrazole DAD
InChIKeyUIRDEOTVGXFJQY-UHFFFAOYSA-N
Filter PassYes