BBP-25991 Yellow

Cc1cc(Nc2cc(C3CC3)nc(N(C)c3c(F)cc(N4CCN(C)CC4)cc3F)n2)n[nH]1
0.536
Platform Score
2D Structure
BBP-25991
C23H28F2N8 | Exact mass: 454.2405
Key Metrics
-7.3
Vina (kcal/mol)
#1089
Docking Rank
1
Hinge Binder
76
TPSA
455
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.28
kcal/mol (molecular docking)
Docking Rank#1089 of 1,249
Consensus Score0.2548
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 Weight454.53 Da
TPSA76.2 A^2
HBD2
HBA7
SlogP3.93
Fsp30.435
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.585
SA Score3.07 (1=easy, 10=hard)
CNS MPO1.91 / 4.0
FormulaC23H28F2N8
Exact Mass454.2405
Classification
Scaffold (Murcko)C1CCC(C2CCC(CC3CC(CC4CCCC4)CC(C4CC4)C3)CC2)CC1
Source Versionsv33
Best Source Score0.7879
Best Source Rank#83
Hinge Binder Aminopyrazole DAD
InChIKeyIYBRZVIXBWPAOL-UHFFFAOYSA-N
Filter PassYes