BBP-26850 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cn(C4CC4)c3C)ncc2C2CC2)n[nH]1
0.498
Platform Score
2D Structure
BBP-26850
C20H24FN7 | Exact mass: 381.2077
Key Metrics
-6.1
Vina (kcal/mol)
#3140
Docking Rank
1
Hinge Binder
75
TPSA
381
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-6.12
kcal/mol (molecular docking)
Docking Rank#3140 of 1,249
Consensus Score0.0657
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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 Weight381.46 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP4.48
Fsp30.450
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.658
SA Score3.31 (1=easy, 10=hard)
CNS MPO2.17 / 4.0
FormulaC20H24FN7
Exact Mass381.2077
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC(C4CC4)C3)CCC2C2CC2)C1
Source Versionsv34
Best Source Score0.7838
Best Source Rank#77
Hinge Binder Aminopyrazole DAD
InChIKeyCNKNFFMQPUVVDC-UHFFFAOYSA-N
Filter PassYes