BBP-26830 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(N4CCN(C)CC4)cc3F)ncc2C2CC2)n[nH]1
0.526
Platform Score
2D Structure
BBP-26830
C23H28F2N8 | Exact mass: 454.2405
Key Metrics
-7.0
Vina (kcal/mol)
#2039
Docking Rank
1
Hinge Binder
76
TPSA
455
MW
2
HBD
3.9
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.97
kcal/mol (molecular docking)
Docking Rank#2039 of 1,249
Consensus Score0.2035
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 Score3.08 (1=easy, 10=hard)
CNS MPO1.91 / 4.0
FormulaC23H28F2N8
Exact Mass454.2405
Classification
Scaffold (Murcko)C1CCC(C2CCC(CC3CCC(C4CC4)C(CC4CCCC4)C3)CC2)CC1
Source Versionsv34,v35,v36
Best Source Score0.7875
Best Source Rank#52
Hinge Binder Aminopyrazole DAD
InChIKeyRDQXDECGMXTQPB-UHFFFAOYSA-N
Filter PassYes