BBP-25759 Red

Cc1cc(Nc2nc(N3CCC(F)C3)nc(-c3cnc(C)n3C)c2C2CC2)n[nH]1
0.308
Platform Score
2D Structure
BBP-25759
C20H25FN8 | Exact mass: 396.2186
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
88
TPSA
396
MW
2
HBD
3.4
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 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 Weight396.47 Da
TPSA87.5 A^2
HBD2
HBA7
SlogP3.39
Fsp30.500
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.687
SA Score3.65 (1=easy, 10=hard)
CNS MPO2.45 / 4.0
FormulaC20H25FN8
Exact Mass396.2186
Classification
Scaffold (Murcko)C1CCC(CC2CC(C3CCCC3)CC(C3CCCC3)C2C2CC2)C1
Source Versionsv32,v34
Best Source Score0.7076
Best Source Rank#805
Hinge Binder Aminopyrazole DAD
InChIKeyWMSBXFDMTUXNLF-UHFFFAOYSA-N
Filter PassYes