BBP-19592 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)Cc2nc(C)c(F)c(C)c2C)n1
0.443
Platform Score
2D Structure
BBP-19592
C21H26FN7 | Exact mass: 395.2234
Key Metrics
-7.3
Vina (kcal/mol)
#1113
Docking Rank
1
Hinge Binder
83
TPSA
395
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.27
kcal/mol (molecular docking)
Docking Rank#1113 of 1,249
Consensus Score0.2535
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight395.49 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.22
Fsp30.429
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.650
SA Score3.16 (1=easy, 10=hard)
CNS MPO2.10 / 4.0
FormulaC21H26FN7
Exact Mass395.2234
Classification
Scaffold (Murcko)C1CCC(CCC2CCCC(CC3CCC(C4CC4)C3)C2)CC1
Source Versionsv14
Best Source Score0.6625
Best Source Rank#480
Hinge Binder Aminopyrazole DAD
InChIKeyICGBUIFTXXDMPI-UHFFFAOYSA-N
Filter PassYes