BBP-15641 Yellow

Cc1cc(Nc2nc(N(C)c3ccc(F)cc3)nc(N3CC4CC4C3)c2C2CC2)n[nH]1
0.542
Platform Score
2D Structure
BBP-15641
C23H26FN7 | Exact mass: 419.2234
Key Metrics
-7.2
Vina (kcal/mol)
#1233
Docking Rank
1
Hinge Binder
73
TPSA
420
MW
2
HBD
4.5
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.23
kcal/mol (molecular docking)
Docking Rank#1233 of 1,249
Consensus Score0.2469
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 Weight419.51 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.49
Fsp30.435
Rotatable Bonds6
Rings6 (3 aromatic)
QED0.613
SA Score3.75 (1=easy, 10=hard)
CNS MPO1.92 / 4.0
FormulaC23H26FN7
Exact Mass419.2234
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)C(C3CC3)C(C3CC4CC4C3)C2)CC1
Source Versionsv9
Best Source Score0.6000
Best Source Rank#351
Hinge Binder Aminopyrazole DAD
InChIKeyMMRJECZJVRWPJR-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6