BBP-19523 Yellow

Cc1cc(Nc2cc(C3CCCN3C(=O)c3c(F)cccc3F)n(C)n2)n[nH]1
0.513
Platform Score
2D Structure
BBP-19523
C19H20F2N6O | Exact mass: 386.1667
Key Metrics
-6.9
Vina (kcal/mol)
#2118
Docking Rank
1
Hinge Binder
79
TPSA
386
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-6.94
kcal/mol (molecular docking)
Docking Rank#2118 of 1,249
Consensus Score0.1997
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight386.41 Da
TPSA78.8 A^2
HBD2
HBA5
SlogP3.45
Fsp30.316
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.720
SA Score3.29 (1=easy, 10=hard)
CNS MPO2.60 / 4.0
FormulaC19H20F2N6O
Exact Mass386.1667
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCCC1C1CCC(CC2CCCC2)C1
Source Versionsv14
Best Source Score0.6700
Best Source Rank#408
Hinge Binder Aminopyrazole DAD
InChIKeyUUKFQHHWZMZPSX-UHFFFAOYSA-N
Filter PassYes