BBP-22111 Yellow

Cc1cc(Nc2cc(C3CCC3)nc(N(C)c3cnc(C4CCN(C)C4)cc3F)n2)n[nH]1
0.490
Platform Score
2D Structure
BBP-22111
C23H29FN8 | Exact mass: 436.2499
Key Metrics
-7.0
Vina (kcal/mol)
#1945
Docking Rank
1
Hinge Binder
86
TPSA
437
MW
2
HBD
4.2
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.01
kcal/mol (molecular docking)
Docking Rank#1945 of 1,249
Consensus Score0.2100
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight436.54 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP4.24
Fsp30.478
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.598
SA Score3.71 (1=easy, 10=hard)
CNS MPO1.76 / 4.0
FormulaC23H29FN8
Exact Mass436.2499
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC(C4CCCC4)CC3)CC(C3CCC3)C2)C1
Source Versionsv17
Best Source Score0.7160
Best Source Rank#452
Hinge Binder Aminopyrazole DAD
InChIKeyYEAGVZCOJKQQFY-UHFFFAOYSA-N
Filter PassYes