BBP-21351 Red

Cc1cc(Nc2cc(C3CCN(Cc4cc(C)c(F)cc4F)CC3)n[nH]2)n[nH]1
0.408
Platform Score
2D Structure
BBP-21351
C20H24F2N6 | Exact mass: 386.2031
Key Metrics
-7.3
Vina (kcal/mol)
#881
Docking Rank
1
Hinge Binder
73
TPSA
386
MW
3
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.35
kcal/mol (molecular docking)
Docking Rank#881 of 1,249
Consensus Score0.2661
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
HepatotoxicityNegative
Flags: ["hERG_risk", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight386.45 Da
TPSA72.6 A^2
HBD3
HBA4
SlogP4.15
Fsp30.400
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.616
SA Score2.93 (1=easy, 10=hard)
CNS MPO1.99 / 4.0
FormulaC20H24F2N6
Exact Mass386.2031
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16,v17
Best Source Score0.6786
Best Source Rank#534
Hinge Binder Aminopyrazole DAD
InChIKeyAAAZGJIARZVTKY-UHFFFAOYSA-N
Filter PassYes