BBP-20542 Yellow

Cc1nc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3cnc(Cl)s3)CC2)n1
0.436
Platform Score
2D Structure
BBP-20542
C18H22ClN7S | Exact mass: 403.1346
Key Metrics
-6.4
Vina (kcal/mol)
#3064
Docking Rank
1
Hinge Binder
83
TPSA
404
MW
2
HBD
4.0
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.37
kcal/mol (molecular docking)
Docking Rank#3064 of 1,249
Consensus Score0.1059
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
HepatotoxicityPositive
Flags: ["hepatotox_positive"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight403.94 Da
TPSA82.6 A^2
HBD2
HBA7
SlogP4.05
Fsp30.444
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.668
SA Score2.90 (1=easy, 10=hard)
CNS MPO2.13 / 4.0
FormulaC18H22ClN7S
Exact Mass403.1346
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv15
Best Source Score0.6511
Best Source Rank#636
Hinge Binder Aminopyrazole DAD
InChIKeyRZXDWLPEKPPVBX-UHFFFAOYSA-N
Filter PassYes