BBP-19996 Yellow

Cc1cc(N(C)c2ncc(Cl)c(N3CC(c4nc5ccccc5n4C)C3)n2)n[nH]1
0.559
Platform Score
2D Structure
BBP-19996
C20H21ClN8 | Exact mass: 408.1578
Key Metrics
-7.3
Vina (kcal/mol)
#1002
Docking Rank
1
Hinge Binder
79
TPSA
409
MW
1
HBD
3.4
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.31
kcal/mol (molecular docking)
Docking Rank#1002 of 1,249
Consensus Score0.2594
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 Weight408.90 Da
TPSA78.8 A^2
HBD1
HBA7
SlogP3.42
Fsp30.300
Rotatable Bonds4
Rings5 (4 aromatic)
QED0.557
SA Score3.10 (1=easy, 10=hard)
CNS MPO2.79 / 4.0
FormulaC20H21ClN8
Exact Mass408.1578
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CC(C4CC5CCCCC5C4)C3)C2)C1
Source Versionsv14
Best Source Score0.6225
Best Source Rank#942
Hinge Binder Aminopyrazole DAD
InChIKeyZAOPXMMBLTZPMF-UHFFFAOYSA-N
Filter PassYes