BBP-20468 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3cc(C)nn3C)C2)n1
0.513
Platform Score
2D Structure
BBP-20468
C19H25N7 | Exact mass: 351.2171
Key Metrics
-6.3
Vina (kcal/mol)
#3106
Docking Rank
1
Hinge Binder
75
TPSA
351
MW
2
HBD
3.2
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.26
kcal/mol (molecular docking)
Docking Rank#3106 of 1,249
Consensus Score0.0889
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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 Weight351.46 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP3.20
Fsp30.421
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.755
SA Score3.39 (1=easy, 10=hard)
CNS MPO2.97 / 4.0
FormulaC19H25N7
Exact Mass351.2171
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCC4)C3)C2)C1
Source Versionsv15
Best Source Score0.6637
Best Source Rank#555
Hinge Binder Aminopyrazole DAD
InChIKeyFZDCTKFFJJZUTB-UHFFFAOYSA-N
Filter PassYes