BBP-20481 Red

CCc1nc(C)c(CN2CCC(Oc3cc(Nc4cc(C)[nH]n4)c(F)cc3F)CC2)[nH]1
0.339
Platform Score
2D Structure
BBP-20481
C22H28F2N6O | Exact mass: 430.2293
Key Metrics
-6.9
Vina (kcal/mol)
#2222
Docking Rank
1
Hinge Binder
82
TPSA
430
MW
3
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.91
kcal/mol (molecular docking)
Docking Rank#2222 of 1,249
Consensus Score0.1948
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-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 Weight430.50 Da
TPSA81.9 A^2
HBD3
HBA5
SlogP4.38
Fsp30.455
Rotatable Bonds7
Rings4 (3 aromatic)
QED0.518
SA Score3.01 (1=easy, 10=hard)
CNS MPO1.45 / 4.0
FormulaC22H28F2N6O
Exact Mass430.2293
Classification
Scaffold (Murcko)C1CCC(CC2CCC(CC3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv15
Best Source Score0.6610
Best Source Rank#570
Hinge Binder Aminopyrazole DAD
InChIKeyOKGMKSKXOKQVHH-UHFFFAOYSA-N
Filter PassYes