BBP-20658 Yellow

Cc1cc(Nc2cc(C3CCN(Cc4c(C)nn(C)c4C)CC3)nc(C(F)(F)F)n2)n[nH]1
0.442
Platform Score
2D Structure
BBP-20658
C21H27F3N8 | Exact mass: 448.2311
Key Metrics
-7.0
Vina (kcal/mol)
#1939
Docking Rank
1
Hinge Binder
88
TPSA
448
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-7.01
kcal/mol (molecular docking)
Docking Rank#1939 of 1,249
Consensus Score0.2103
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityNegative
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight448.50 Da
TPSA87.5 A^2
HBD2
HBA7
SlogP4.00
Fsp30.524
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.614
SA Score2.97 (1=easy, 10=hard)
CNS MPO1.77 / 4.0
FormulaC21H27F3N8
Exact Mass448.2311
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv15
Best Source Score0.6229
Best Source Rank#767
Hinge Binder Aminopyrazole DAD
InChIKeyWETZDFXVJDEXEV-UHFFFAOYSA-N
Filter PassYes