BBP-25861 Red

Cc1cc(Nc2nc(N3CCC(F)(F)C3)nc(C3CC3)c2C2CC2)n[nH]1
0.414
Platform Score
2D Structure
BBP-25861
C18H22F2N6 | Exact mass: 360.1874
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
70
TPSA
360
MW
2
HBD
3.9
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 0.8 (low risk)
AMES MutagenicityPositive
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["AMES_positive", "hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight360.41 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.85
Fsp30.611
Rotatable Bonds5
Rings5 (2 aromatic)
QED0.848
SA Score3.17 (1=easy, 10=hard)
CNS MPO2.70 / 4.0
FormulaC18H22F2N6
Exact Mass360.1874
Classification
Scaffold (Murcko)C1CCC(CC2CC(C3CCCC3)CC(C3CC3)C2C2CC2)C1
Source Versionsv32
Best Source Score0.7001
Best Source Rank#917
Hinge Binder Aminopyrazole DAD
InChIKeyHUWZGWZSGVVHJK-UHFFFAOYSA-N
Filter PassYes