BBP-20692 Yellow

Cc1cc(N(C)c2ncc(Cl)c(N3CCC(c4nc(C(F)(F)F)c[nH]4)CC3)n2)n[nH]1
0.410
Platform Score
2D Structure
BBP-20692
C18H20ClF3N8 | Exact mass: 440.1452
Key Metrics
-6.9
Vina (kcal/mol)
#2125
Docking Rank
1
Hinge Binder
90
TPSA
441
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-6.94
kcal/mol (molecular docking)
Docking Rank#2125 of 1,249
Consensus Score0.1992
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 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight440.86 Da
TPSA89.6 A^2
HBD2
HBA6
SlogP4.05
Fsp30.444
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.636
SA Score3.52 (1=easy, 10=hard)
CNS MPO1.77 / 4.0
FormulaC18H20ClF3N8
Exact Mass440.1452
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCC4)CC3)C2)C1
Source Versionsv15
Best Source Score0.6151
Best Source Rank#801
Hinge Binder Aminopyrazole DAD
InChIKeyIYJYJVKVGXYJEL-UHFFFAOYSA-N
Filter PassYes