BBP-18359 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)cc(-c2ccnc(N3CC4CC4C3)n2)c1
0.546
Platform Score
2D Structure
BBP-18359
C22H24N6 | Exact mass: 372.2062
Key Metrics
-7.3
Vina (kcal/mol)
#1035
Docking Rank
1
Hinge Binder
70
TPSA
372
MW
2
HBD
4.3
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.30
kcal/mol (molecular docking)
Docking Rank#1035 of 1,249
Consensus Score0.2576
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 Weight372.48 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.25
Fsp30.409
Rotatable Bonds5
Rings6 (3 aromatic)
QED0.701
SA Score3.50 (1=easy, 10=hard)
CNS MPO2.41 / 4.0
FormulaC22H24N6
Exact Mass372.2062
Classification
Scaffold (Murcko)C1CC(CC2CCC(C3CC3)C2)CC(C2CCCC(C3CC4CC4C3)C2)C1
Source Versionsv13
Best Source Score0.6141
Best Source Rank#148
Hinge Binder Aminopyrazole DAD
InChIKeyIYHLGBFCROFRIO-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6