BBP-19154 Yellow

Cc1cc(N(C)c2ncc(F)c(N3CCc4cc(C5CC5)cc(F)c4C3)n2)n[nH]1
0.551
Platform Score
2D Structure
BBP-19154
C21H22F2N6 | Exact mass: 396.1874
Key Metrics
-7.4
Vina (kcal/mol)
#840
Docking Rank
1
Hinge Binder
61
TPSA
396
MW
1
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-7.37
kcal/mol (molecular docking)
Docking Rank#840 of 1,249
Consensus Score0.2687
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 Weight396.45 Da
TPSA60.9 A^2
HBD1
HBA5
SlogP3.99
Fsp30.381
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.723
SA Score3.19 (1=easy, 10=hard)
CNS MPO2.81 / 4.0
FormulaC21H22F2N6
Exact Mass396.1874
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CC(C5CC5)CCC4C3)C2)C1
Source Versionsv14,v15,v16,v17,v18
Best Source Score0.7317
Best Source Rank#15
Hinge Binder Aminopyrazole DAD
InChIKeyAGEDTVAMAVGDSR-UHFFFAOYSA-N
Filter PassYes