BBP-27439 Yellow

CN(c1ncc(C2CC2)c(Nc2cc(C3CC3)[nH]n2)n1)c1c(F)cc(C2CNC2)cc1F
0.434
Platform Score
2D Structure
BBP-27439
C23H25F2N7 | Exact mass: 437.214
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
82
TPSA
438
MW
3
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight437.50 Da
TPSA81.8 A^2
HBD3
HBA6
SlogP4.43
Fsp30.435
Rotatable Bonds7
Rings6 (3 aromatic)
QED0.507
SA Score3.30 (1=easy, 10=hard)
CNS MPO1.38 / 4.0
FormulaC23H25F2N7
Exact Mass437.214
Classification
Scaffold (Murcko)C1CC(C2CCC(CC3CCC(C4CC4)C(CC4CCC(C5CC5)C4)C3)CC2)C1
Source Versionsv34
Best Source Score0.7193
Best Source Rank#776
Hinge Binder Aminopyrazole DAD
InChIKeyMBPHZALQKIOPQG-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6