BBP-26374 Yellow

Cc1cc(Nc2nc(N(C)c3ncc(C4CC4)cc3F)nc3c2CC2CC3C2)n[nH]1
0.446
Platform Score
2D Structure
BBP-26374
C22H24FN7 | Exact mass: 405.2077
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
83
TPSA
405
MW
2
HBD
4.5
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 0.8 (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 Weight405.48 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.48
Fsp30.455
Rotatable Bonds5
Rings7 (3 aromatic)
QED0.651
SA Score4.13 (1=easy, 10=hard)
CNS MPO1.90 / 4.0
FormulaC22H24FN7
Exact Mass405.2077
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC(C4CC4)CC3)CC3C4CC(C4)CC23)C1
Source Versionsv33
Best Source Score0.7381
Best Source Rank#534
Hinge Binder Aminopyrazole DAD
InChIKeyVQKCHOFOZMTVKI-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=7,max_ring=6