BBP-22751 Yellow

Cc1cc(Nc2cc(N3CCN(C)CC3F)nc(N(C)c3c(F)cc(C4CC4)cc3F)n2)n[nH]1
0.515
Platform Score
2D Structure
BBP-22751
C23H27F3N8 | Exact mass: 472.2311
Key Metrics
-7.4
Vina (kcal/mol)
#784
Docking Rank
1
Hinge Binder
76
TPSA
473
MW
2
HBD
4.2
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.39
kcal/mol (molecular docking)
Docking Rank#784 of 1,249
Consensus Score0.2726
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 Weight472.52 Da
TPSA76.2 A^2
HBD2
HBA7
SlogP4.22
Fsp30.435
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.520
SA Score3.82 (1=easy, 10=hard)
CNS MPO1.63 / 4.0
FormulaC23H27F3N8
Exact Mass472.2311
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(CC3CCC(C4CC4)CC3)C2)CC1
Source Versionsv18
Best Source Score0.7556
Best Source Rank#279
Hinge Binder Aminopyrazole DAD
InChIKeyIYBOLFDBRDJPJU-UHFFFAOYSA-N
Filter PassYes