BBP-23559 Red

Cc1cc(Nc2nc(N(C)c3c(F)cc(C45CNCC4C5)cc3F)ncc2C2CC2)n[nH]1
0.345
Platform Score
2D Structure
BBP-23559
C23H25F2N7 | Exact mass: 437.214
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
82
TPSA
438
MW
3
HBD
4.0
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
SlogP4.04
Fsp30.435
Rotatable Bonds6
Rings6 (3 aromatic)
QED0.540
SA Score4.19 (1=easy, 10=hard)
CNS MPO1.57 / 4.0
FormulaC23H25F2N7
Exact Mass437.214
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC(C45CCCC4C5)CC3)CCC2C2CC2)C1
Source Versionsv21
Best Source Score-
Best Source Rank#209
Hinge Binder Aminopyrazole DAD
InChIKeyCZNHGRWNNHUWSG-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6