BBP-09046 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(C4CC4)cc3F)nc(N3CC(N(C)C)C3)c2F)n[nH]1
0.531
Platform Score
2D Structure
BBP-09046
C23H27F3N8 | Exact mass: 472.2311
Key Metrics
-7.5
Vina (kcal/mol)
#645
Docking Rank
1
Hinge Binder
76
TPSA
473
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.45
kcal/mol (molecular docking)
Docking Rank#645 of 1,249
Consensus Score0.2829
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight472.52 Da
TPSA76.2 A^2
HBD2
HBA7
SlogP4.07
Fsp30.435
Rotatable Bonds7
Rings5 (3 aromatic)
QED0.537
SA Score3.31 (1=easy, 10=hard)
CNS MPO1.71 / 4.0
FormulaC23H27F3N8
Exact Mass472.2311
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC(C4CC4)CC3)CC(C3CCC3)C2)C1
Source Versionsv23
Best Source Score0.8244
Best Source Rank#724
Hinge Binder Aminopyrazole DAD
InChIKeyNMOFEVGVOFXDNV-UHFFFAOYSA-N
Filter PassYes