BBP-19779 Yellow

Cc1cc(CN2CCN(c3ncc(F)c(Nc4cc(C5CC5)[nH]n4)n3)CC2)ccc1Cl
0.524
Platform Score
2D Structure
BBP-19779
C22H25ClFN7 | Exact mass: 441.1844
Key Metrics
-7.3
Vina (kcal/mol)
#951
Docking Rank
1
Hinge Binder
73
TPSA
442
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.32
kcal/mol (molecular docking)
Docking Rank#951 of 1,249
Consensus Score0.2615
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 Weight441.94 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.24
Fsp30.409
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.596
SA Score2.63 (1=easy, 10=hard)
CNS MPO1.88 / 4.0
FormulaC22H25ClFN7
Exact Mass441.1844
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCC(C5CC5)C4)C3)CC2)CC1
Source Versionsv14
Best Source Score0.6428
Best Source Rank#695
Hinge Binder Aminopyrazole DAD
InChIKeyQVERARKBLQVVOY-UHFFFAOYSA-N
Filter PassYes