BBP-21300 Yellow

Cc1cc(Nc2cc(C3CC3)cc(C3CCN(Cc4cnn(C)c4C)CC3)n2)n[nH]1
0.551
Platform Score
2D Structure
BBP-21300
C23H31N7 | Exact mass: 405.2641
Key Metrics
-6.9
Vina (kcal/mol)
#2267
Docking Rank
1
Hinge Binder
75
TPSA
406
MW
2
HBD
4.2
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.89
kcal/mol (molecular docking)
Docking Rank#2267 of 1,249
Consensus Score0.1919
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 InhibitorNon-inhibitor
HepatotoxicityNegative
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight405.55 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP4.16
Fsp30.522
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.644
SA Score2.89 (1=easy, 10=hard)
CNS MPO2.16 / 4.0
FormulaC23H31N7
Exact Mass405.2641
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CC(CC4CCCC4)CC(C4CC4)C3)CC2)C1
Source Versionsv16
Best Source Score0.6864
Best Source Rank#480
Hinge Binder Aminopyrazole DAD
InChIKeyARUDLOQPIBKNHQ-UHFFFAOYSA-N
Filter PassYes