BBP-20044 Green

Cc1cc(Nc2ncc(F)c(N3CC4(CC4)c4ncc(N5CCN(C)CC5)cc43)n2)n[nH]1
0.526
Platform Score
2D Structure
BBP-20044
C22H26FN9 | Exact mass: 435.2295
Key Metrics
-7.7
Vina (kcal/mol)
#241
Docking Rank
1
Hinge Binder
89
TPSA
436
MW
2
HBD
2.7
SlogP
Display Controls
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PLK4 Docking Result
-7.73
kcal/mol (molecular docking)
Docking Rank#241 of 1,249
Consensus Score0.3282
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight435.51 Da
TPSA89.1 A^2
HBD2
HBA8
SlogP2.72
Fsp30.455
Rotatable Bonds4
Rings6 (3 aromatic)
QED0.647
SA Score3.63 (1=easy, 10=hard)
CNS MPO2.35 / 4.0
FormulaC22H26FN9
Exact Mass435.2295
Classification
Scaffold (Murcko)C1CCC(C2CCC3C(C2)C(C2CCCC(CC4CCCC4)C2)CC32CC2)CC1
Source Versionsv14
Best Source Score0.6182
Best Source Rank#992
Hinge Binder Aminopyrazole DAD
InChIKeyXLMPBUYLFZXQCP-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6