BBP-19418 Yellow

Cc1nc(Nc2cc(C)[nH]n2)cc(C2CCCN2C(=O)c2c(F)cc(F)cc2F)n1
0.429
Platform Score
2D Structure
BBP-19418
C20H19F3N6O | Exact mass: 416.1572
Key Metrics
-7.2
Vina (kcal/mol)
#1304
Docking Rank
1
Hinge Binder
87
TPSA
416
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-7.21
kcal/mol (molecular docking)
Docking Rank#1304 of 1,249
Consensus Score0.2432
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 Weight416.41 Da
TPSA86.8 A^2
HBD2
HBA5
SlogP3.96
Fsp30.300
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.672
SA Score3.28 (1=easy, 10=hard)
CNS MPO2.04 / 4.0
FormulaC20H19F3N6O
Exact Mass416.1572
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCCC1C1CCCC(CC2CCCC2)C1
Source Versionsv14
Best Source Score0.6815
Best Source Rank#296
Hinge Binder Aminopyrazole DAD
InChIKeyQMUQQWCZFYXGQO-UHFFFAOYSA-N
Filter PassYes