BBP-26088 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cccc3F)nc(N3CCC3)c2C2CC2)n[nH]1
0.538
Platform Score
2D Structure
BBP-26088
C21H23F2N7 | Exact mass: 411.1983
Key Metrics
-7.2
Vina (kcal/mol)
#1212
Docking Rank
1
Hinge Binder
73
TPSA
411
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.24
kcal/mol (molecular docking)
Docking Rank#1212 of 1,249
Consensus Score0.2479
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (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 Weight411.46 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.38
Fsp30.381
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.627
SA Score3.06 (1=easy, 10=hard)
CNS MPO2.03 / 4.0
FormulaC21H23F2N7
Exact Mass411.1983
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)C(C3CC3)C(C3CCC3)C2)CC1
Source Versionsv33,v34,v35
Best Source Score0.7715
Best Source Rank#182
Hinge Binder Aminopyrazole DAD
InChIKeyRIEUTIMZQURSPQ-UHFFFAOYSA-N
Filter PassYes