BBP-25835 Yellow

Cc1cc(Nc2nc(N3CC(F)C3)nc(-c3cncc(F)c3C3CC3)c2C2CC2)n[nH]1
0.427
Platform Score
2D Structure
BBP-25835
C22H23F2N7 | Exact mass: 423.1983
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
83
TPSA
423
MW
2
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight423.47 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.37
Fsp30.455
Rotatable Bonds6
Rings6 (3 aromatic)
QED0.613
SA Score3.31 (1=easy, 10=hard)
CNS MPO1.83 / 4.0
FormulaC22H23F2N7
Exact Mass423.1983
Classification
Scaffold (Murcko)C1CCC(CC2CC(C3CCC3)CC(C3CCCCC3C3CC3)C2C2CC2)C1
Source Versionsv32
Best Source Score0.7023
Best Source Rank#887
Hinge Binder Aminopyrazole DAD
InChIKeyGNMSSQHUTFCBAD-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6