BBP-19919 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(-c2nc(C3CC3)ccc2F)n1
0.520
Platform Score
2D Structure
BBP-19919
C19H19FN6 | Exact mass: 350.1655
Key Metrics
-6.9
Vina (kcal/mol)
#2234
Docking Rank
1
Hinge Binder
79
TPSA
350
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.91
kcal/mol (molecular docking)
Docking Rank#2234 of 1,249
Consensus Score0.1937
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight350.40 Da
TPSA79.4 A^2
HBD2
HBA5
SlogP4.21
Fsp30.368
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.721
SA Score2.89 (1=easy, 10=hard)
CNS MPO2.40 / 4.0
FormulaC19H19FN6
Exact Mass350.1655
Classification
Scaffold (Murcko)C1CC(CC2CCC(C3CC3)C2)CC(C2CCCC(C3CC3)C2)C1
Source Versionsv14
Best Source Score0.6305
Best Source Rank#852
Hinge Binder Aminopyrazole DAD
InChIKeyZASRCYZKIZBBPK-UHFFFAOYSA-N
Filter PassYes