BBP-20313 Yellow

Cc1cc(Nc2cc(N3CCc4cc(C5=CCCN(C)C5)nc(F)c4C3)c(F)cn2)n[nH]1
0.542
Platform Score
2D Structure
BBP-20313
C23H25F2N7 | Exact mass: 437.214
Key Metrics
-7.5
Vina (kcal/mol)
#523
Docking Rank
1
Hinge Binder
73
TPSA
438
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-7.52
kcal/mol (molecular docking)
Docking Rank#523 of 1,249
Consensus Score0.2933
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 Weight437.50 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.81
Fsp30.348
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.605
SA Score3.37 (1=easy, 10=hard)
CNS MPO2.13 / 4.0
FormulaC23H25F2N7
Exact Mass437.214
Classification
Scaffold (Murcko)C1CCC(C2CCC3CC(C4CCCC(CC5CCCC5)C4)CCC3C2)CC1
Source Versionsv15
Best Source Score0.6836
Best Source Rank#382
Hinge Binder Aminopyrazole DAD
InChIKeyIIEZOYLONSZTIR-UHFFFAOYSA-N
Filter PassYes