BBP-19427 Yellow

Cc1nc(Nc2cc(C)[nH]n2)cc(C2CCCN2C(=O)c2c(F)cccc2F)n1
0.433
Platform Score
2D Structure
BBP-19427
C20H20F2N6O | Exact mass: 398.1667
Key Metrics
-6.9
Vina (kcal/mol)
#2160
Docking Rank
1
Hinge Binder
87
TPSA
398
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-6.93
kcal/mol (molecular docking)
Docking Rank#2160 of 1,249
Consensus Score0.1976
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight398.42 Da
TPSA86.8 A^2
HBD2
HBA5
SlogP3.82
Fsp30.300
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.698
SA Score3.17 (1=easy, 10=hard)
CNS MPO2.23 / 4.0
FormulaC20H20F2N6O
Exact Mass398.1667
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCCC1C1CCCC(CC2CCCC2)C1
Source Versionsv14
Best Source Score0.6808
Best Source Rank#305
Hinge Binder Aminopyrazole DAD
InChIKeyMFGXALJFOZAOEJ-UHFFFAOYSA-N
Filter PassYes