BBP-26821 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(N4CN(C)C5CC54)cc3F)ncc2C2CC2)n[nH]1
0.514
Platform Score
2D Structure
BBP-26821
C23H26F2N8 | Exact mass: 452.2248
Key Metrics
-6.9
Vina (kcal/mol)
#2112
Docking Rank
1
Hinge Binder
76
TPSA
453
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.94
kcal/mol (molecular docking)
Docking Rank#2112 of 1,249
Consensus Score0.1999
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight452.51 Da
TPSA76.2 A^2
HBD2
HBA7
SlogP4.03
Fsp30.435
Rotatable Bonds6
Rings6 (3 aromatic)
QED0.585
SA Score4.29 (1=easy, 10=hard)
CNS MPO1.87 / 4.0
FormulaC23H26F2N8
Exact Mass452.2248
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC(C4CCC5CC54)CC3)CCC2C2CC2)C1
Source Versionsv34
Best Source Score0.7920
Best Source Rank#38
Hinge Binder Aminopyrazole DAD
InChIKeyNXJONYWRZNUDEX-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6