BBP-20386 Yellow

Cc1cc(Nc2ncc(F)c(N3CCc4cnc(CC(C)(C)C)cc4C3)n2)n[nH]1
0.438
Platform Score
2D Structure
BBP-20386
C21H26FN7 | Exact mass: 395.2234
Key Metrics
-6.7
Vina (kcal/mol)
#2741
Docking Rank
1
Hinge Binder
83
TPSA
395
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-6.68
kcal/mol (molecular docking)
Docking Rank#2741 of 1,249
Consensus Score0.1561
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 Weight395.49 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP3.94
Fsp30.429
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.696
SA Score3.05 (1=easy, 10=hard)
CNS MPO2.25 / 4.0
FormulaC21H26FN7
Exact Mass395.2234
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CCCCC4C3)C2)C1
Source Versionsv15
Best Source Score0.6732
Best Source Rank#466
Hinge Binder Aminopyrazole DAD
InChIKeySTLAYUREDATLHI-UHFFFAOYSA-N
Filter PassYes