BBP-19813 Yellow

Cc1cc(CN2CCC(c3cc(Nc4cc(C)[nH]n4)nc(C(C)C)n3)CC2)n(C)n1
0.450
Platform Score
2D Structure
BBP-19813
C22H32N8 | Exact mass: 408.275
Key Metrics
-6.8
Vina (kcal/mol)
#2512
Docking Rank
1
Hinge Binder
88
TPSA
409
MW
2
HBD
3.8
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.80
kcal/mol (molecular docking)
Docking Rank#2512 of 1,249
Consensus Score0.1760
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityNegative
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight408.55 Da
TPSA87.5 A^2
HBD2
HBA7
SlogP3.80
Fsp30.545
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.645
SA Score2.93 (1=easy, 10=hard)
CNS MPO2.16 / 4.0
FormulaC22H32N8
Exact Mass408.275
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv14
Best Source Score0.6404
Best Source Rank#731
Hinge Binder Aminopyrazole DAD
InChIKeyBNBRUGIGLQVXFH-UHFFFAOYSA-N
Filter PassYes