BBP-25839 Red

Cc1cc(Nc2nc(N3CC4CC3CN4C)nc(-c3cc(F)cc(F)c3)c2C2CC2)n[nH]1
0.366
Platform Score
2D Structure
BBP-25839
C23H25F2N7 | Exact mass: 437.214
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
438
MW
2
HBD
4.0
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 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight437.50 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.97
Fsp30.435
Rotatable Bonds5
Rings6 (3 aromatic)
QED0.629
SA Score4.50 (1=easy, 10=hard)
CNS MPO2.05 / 4.0
FormulaC23H25F2N7
Exact Mass437.214
Classification
Scaffold (Murcko)C1CCC(C2CC(C3CC4CCC3C4)CC(CC3CCCC3)C2C2CC2)CC1
Source Versionsv32
Best Source Score0.7020
Best Source Rank#891
Hinge Binder Aminopyrazole DAD
InChIKeyHTCJDWLTQRJOHE-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6