BBP-19690 Yellow

Cc1nc(Nc2cc(C)[nH]n2)cc(C2CCCN(c3cc(C4CC4)nn3C)C2)n1
0.441
Platform Score
2D Structure
BBP-19690
C21H28N8 | Exact mass: 392.2437
Key Metrics
-6.5
Vina (kcal/mol)
#2931
Docking Rank
1
Hinge Binder
88
TPSA
393
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-6.54
kcal/mol (molecular docking)
Docking Rank#2931 of 1,249
Consensus Score0.1335
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight392.51 Da
TPSA87.5 A^2
HBD2
HBA7
SlogP3.56
Fsp30.524
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.690
SA Score3.51 (1=easy, 10=hard)
CNS MPO2.40 / 4.0
FormulaC21H28N8
Exact Mass392.2437
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCCC(C4CCC(C5CC5)C4)C3)C2)C1
Source Versionsv14
Best Source Score0.6528
Best Source Rank#596
Hinge Binder Aminopyrazole DAD
InChIKeyUUQFFGLIANRGIZ-UHFFFAOYSA-N
Filter PassYes