BBP-21114 Yellow

CC(=O)N(c1cc(Nc2cc(C)[nH]n2)cc(C2CC2)n1)c1ncc(F)cc1F
0.415
Platform Score
2D Structure
BBP-21114
C19H18F2N6O | Exact mass: 384.151
Key Metrics
-6.9
Vina (kcal/mol)
#2343
Docking Rank
1
Hinge Binder
87
TPSA
384
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-6.87
kcal/mol (molecular docking)
Docking Rank#2343 of 1,249
Consensus Score0.1874
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.5 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight384.39 Da
TPSA86.8 A^2
HBD2
HBA5
SlogP4.09
Fsp30.263
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.692
SA Score3.18 (1=easy, 10=hard)
CNS MPO2.19 / 4.0
FormulaC19H18F2N6O
Exact Mass384.151
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CC3)C2)CC1
Source Versionsv16
Best Source Score0.7136
Best Source Rank#266
Hinge Binder Aminopyrazole DAD
InChIKeyUEBJULHYYPJKOK-UHFFFAOYSA-N
Filter PassYes