BBP-19896 Yellow

CN(c1cnc(C2CC2)nc1)c1cc(Nc2cc(C3CC3)[nH]n2)c(F)cn1
0.441
Platform Score
2D Structure
BBP-19896
C19H20FN7 | Exact mass: 365.1764
Key Metrics
-6.7
Vina (kcal/mol)
#2691
Docking Rank
1
Hinge Binder
83
TPSA
365
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.71
kcal/mol (molecular docking)
Docking Rank#2691 of 1,249
Consensus Score0.1608
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.6 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight365.42 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.00
Fsp30.368
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.687
SA Score3.09 (1=easy, 10=hard)
CNS MPO2.43 / 4.0
FormulaC19H20FN7
Exact Mass365.1764
Classification
Scaffold (Murcko)C1CC(CC2CCC(C3CC3)CC2)CC(CC2CCC(C3CC3)C2)C1
Source Versionsv14
Best Source Score0.6327
Best Source Rank#825
Hinge Binder Aminopyrazole DAD
InChIKeyVGUJCUFRNUUEDR-UHFFFAOYSA-N
Filter PassYes