BBP-19298 Yellow

Cc1cc(Nc2ncc(F)c(N3CCc4cc(C5CC5)nc(C5CC5)c4C3)n2)n[nH]1
0.503
Platform Score
2D Structure
BBP-19298
C22H24FN7 | Exact mass: 405.2077
Key Metrics
-7.3
Vina (kcal/mol)
#1153
Docking Rank
1
Hinge Binder
83
TPSA
405
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.26
kcal/mol (molecular docking)
Docking Rank#1153 of 1,249
Consensus Score0.2509
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight405.48 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.10
Fsp30.455
Rotatable Bonds5
Rings6 (3 aromatic)
QED0.665
SA Score3.10 (1=easy, 10=hard)
CNS MPO2.09 / 4.0
FormulaC22H24FN7
Exact Mass405.2077
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CC(C5CC5)CC(C5CC5)C4C3)C2)C1
Source Versionsv14
Best Source Score0.6961
Best Source Rank#166
Hinge Binder Aminopyrazole DAD
InChIKeyDYKJVDJSAKVXFN-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6