BBP-18299 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CN(c3ccc4c(c3)ncn4C)C3CC23)n1
0.551
Platform Score
2D Structure
BBP-18299
C23H25N7 | Exact mass: 399.2171
Key Metrics
-7.3
Vina (kcal/mol)
#928
Docking Rank
1
Hinge Binder
75
TPSA
400
MW
2
HBD
4.0
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.33
kcal/mol (molecular docking)
Docking Rank#928 of 1,249
Consensus Score0.2628
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 Weight399.50 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP4.04
Fsp30.348
Rotatable Bonds4
Rings6 (4 aromatic)
QED0.542
SA Score4.10 (1=easy, 10=hard)
CNS MPO2.26 / 4.0
FormulaC23H25N7
Exact Mass399.2171
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CC(C4CCC5CCCC5C4)C4CC34)C2)C1
Source Versionsv13
Best Source Score0.6393
Best Source Rank#75
Hinge Binder Aminopyrazole DAD
InChIKeyILOWWLHYRGFQHI-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6