BBP-20941 Yellow

CCc1nc(N2CCC(c3cc(F)c(C)c(Nc4cc(C)[nH]n4)c3)C2)ncc1F
0.506
Platform Score
2D Structure
BBP-20941
C21H24F2N6 | Exact mass: 398.2031
Key Metrics
-7.1
Vina (kcal/mol)
#1583
Docking Rank
1
Hinge Binder
70
TPSA
398
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.12
kcal/mol (molecular docking)
Docking Rank#1583 of 1,249
Consensus Score0.2294
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 Weight398.46 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.39
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.667
SA Score3.39 (1=easy, 10=hard)
CNS MPO2.16 / 4.0
FormulaC21H24F2N6
Exact Mass398.2031
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16,v17
Best Source Score0.7455
Best Source Rank#62
Hinge Binder Aminopyrazole DAD
InChIKeyJOAHQFPXDRZPTD-UHFFFAOYSA-N
Filter PassYes