BBP-25440 Red

Cc1cc(Nc2nc(N3CCC(F)C3)nc(-c3cn(C)cc3F)c2C2CC2)n[nH]1
0.369
Platform Score
2D Structure
BBP-25440
C20H23F2N7 | Exact mass: 399.1983
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
75
TPSA
399
MW
2
HBD
3.8
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+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityPositive
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["AMES_positive", "hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight399.45 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP3.82
Fsp30.450
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.682
SA Score3.77 (1=easy, 10=hard)
CNS MPO2.37 / 4.0
FormulaC20H23F2N7
Exact Mass399.1983
Classification
Scaffold (Murcko)C1CCC(CC2CC(C3CCCC3)CC(C3CCCC3)C2C2CC2)C1
Source Versionsv32
Best Source Score0.7407
Best Source Rank#458
Hinge Binder Aminopyrazole DAD
InChIKeyUIFLIUVWWAMJTH-UHFFFAOYSA-N
Filter PassYes