BBP-19373 Green

Cc1nc(Nc2cc(C)[nH]n2)cc(C2CN(C)CCc3cc(F)c(F)cc32)n1
0.716
Platform Score
2D Structure
BBP-19373
C20H22F2N6 | Exact mass: 384.1874
Key Metrics
-11.8
Vina (kcal/mol)
#1
Docking Rank
1
Hinge Binder
70
TPSA
384
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-11.84
kcal/mol (molecular docking)
Docking Rank#1 of 1,249
Consensus Score1.0000
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 Weight384.43 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.46
Fsp30.350
Rotatable Bonds3
Rings4 (3 aromatic)
QED0.724
SA Score3.42 (1=easy, 10=hard)
CNS MPO2.73 / 4.0
FormulaC20H22F2N6
Exact Mass384.1874
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCCCC4CCCCC43)C2)C1
Source Versionsv14,v17
Best Source Score0.6867
Best Source Rank#246
Hinge Binder Aminopyrazole DAD
InChIKeyHKKOJJIIJBZQNX-UHFFFAOYSA-N
Filter PassYes