BBP-20443 Yellow

Cc1cc(Nc2cc(C3CC3c3cc(F)cc(CO)c3)nc(C3CC3)n2)n[nH]1
0.436
Platform Score
2D Structure
BBP-20443
C21H22FN5O | Exact mass: 379.1808
Key Metrics
-6.6
Vina (kcal/mol)
#2827
Docking Rank
1
Hinge Binder
87
TPSA
379
MW
3
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.62
kcal/mol (molecular docking)
Docking Rank#2827 of 1,249
Consensus Score0.1471
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (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 Weight379.44 Da
TPSA86.7 A^2
HBD3
HBA5
SlogP4.03
Fsp30.381
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.602
SA Score3.69 (1=easy, 10=hard)
CNS MPO1.93 / 4.0
FormulaC21H22FN5O
Exact Mass379.1808
Classification
Scaffold (Murcko)C1CCC(C2CC2C2CC(CC3CCCC3)CC(C3CC3)C2)CC1
Source Versionsv15
Best Source Score0.6678
Best Source Rank#530
Hinge Binder Aminopyrazole DAD
InChIKeyZBZLULWYURHQIT-UHFFFAOYSA-N
Filter PassYes