BBP-19619 Yellow

Cc1cc(Nc2cc(C3CC3)nc(C3CN(c4ncc(C5CC5)cn4)C4CC34)c2)n[nH]1
0.487
Platform Score
2D Structure
BBP-19619
C24H27N7 | Exact mass: 413.2328
Key Metrics
-7.2
Vina (kcal/mol)
#1173
Docking Rank
1
Hinge Binder
83
TPSA
414
MW
2
HBD
4.4
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.25
kcal/mol (molecular docking)
Docking Rank#1173 of 1,249
Consensus Score0.2496
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 Weight413.53 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.39
Fsp30.500
Rotatable Bonds6
Rings7 (3 aromatic)
QED0.624
SA Score4.24 (1=easy, 10=hard)
CNS MPO1.89 / 4.0
FormulaC24H27N7
Exact Mass413.2328
Classification
Scaffold (Murcko)C1CCC(CC2CC(C3CC3)CC(C3CC(C4CCC(C5CC5)CC4)C4CC34)C2)C1
Source Versionsv14
Best Source Score0.6596
Best Source Rank#514
Hinge Binder Aminopyrazole DAD
InChIKeyQJFBAHDLARBKQT-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=7,max_ring=6