BBP-20514 Yellow

Cc1cc(CN2CCC(c3cc(Nc4cc(C)[nH]n4)nc(C)n3)CC2)n(C)n1
0.490
Platform Score
2D Structure
BBP-20514
C20H28N8 | Exact mass: 380.2437
Key Metrics
-7.3
Vina (kcal/mol)
#1037
Docking Rank
1
Hinge Binder
88
TPSA
380
MW
2
HBD
3.0
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#1037 of 1,249
Consensus Score0.2576
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 InhibitorNon-inhibitor
HepatotoxicityNegative
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight380.50 Da
TPSA87.5 A^2
HBD2
HBA7
SlogP2.98
Fsp30.500
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.708
SA Score2.83 (1=easy, 10=hard)
CNS MPO2.76 / 4.0
FormulaC20H28N8
Exact Mass380.2437
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv15
Best Source Score0.6564
Best Source Rank#606
Hinge Binder Aminopyrazole DAD
InChIKeyDFNJHFCRBXUNNS-UHFFFAOYSA-N
Filter PassYes