BBP-20124 Yellow

COc1c(F)cc(-c2nc(Nc3cc(C)[nH]n3)cc(C3CCCN(C)C3)n2)cc1F
0.499
Platform Score
2D Structure
BBP-20124
C21H24F2N6O | Exact mass: 414.198
Key Metrics
-7.0
Vina (kcal/mol)
#1935
Docking Rank
1
Hinge Binder
79
TPSA
414
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-7.01
kcal/mol (molecular docking)
Docking Rank#1935 of 1,249
Consensus Score0.2110
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 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight414.46 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP4.01
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.657
SA Score3.31 (1=easy, 10=hard)
CNS MPO2.12 / 4.0
FormulaC21H24F2N6O
Exact Mass414.198
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv15
Best Source Score0.7151
Best Source Rank#110
Hinge Binder Aminopyrazole DAD
InChIKeyKQKLEDPJPWMMCC-UHFFFAOYSA-N
Filter PassYes