BBP-19225 Yellow

Cc1cc(N2CC(c3cc(F)cc(Nc4cc(C)[nH]n4)c3)C2)nc(N(C)C)n1
0.526
Platform Score
2D Structure
BBP-19225
C20H24FN7 | Exact mass: 381.2077
Key Metrics
-6.8
Vina (kcal/mol)
#2435
Docking Rank
1
Hinge Binder
73
TPSA
381
MW
2
HBD
3.4
SlogP
Display Controls
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PLK4 Docking Result
-6.83
kcal/mol (molecular docking)
Docking Rank#2435 of 1,249
Consensus Score0.1812
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 Weight381.46 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.37
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.706
SA Score2.83 (1=easy, 10=hard)
CNS MPO2.75 / 4.0
FormulaC20H24FN7
Exact Mass381.2077
Classification
Scaffold (Murcko)C1CCC(C2CC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv14,v15
Best Source Score0.7068
Best Source Rank#90
Hinge Binder Aminopyrazole DAD
InChIKeyLBEMPJJQZMFMFF-UHFFFAOYSA-N
Filter PassYes