BBP-20463 Yellow

Cc1cc(Nc2ncc(F)c(N3CCC(C(C)(O)c4cc(F)ccc4F)CC3)n2)n[nH]1
0.430
Platform Score
2D Structure
BBP-20463
C21H23F3N6O | Exact mass: 432.1885
Key Metrics
-7.1
Vina (kcal/mol)
#1606
Docking Rank
1
Hinge Binder
90
TPSA
432
MW
3
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-7.12
kcal/mol (molecular docking)
Docking Rank#1606 of 1,249
Consensus Score0.2283
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (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 Weight432.45 Da
TPSA90.0 A^2
HBD3
HBA6
SlogP3.79
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.569
SA Score3.39 (1=easy, 10=hard)
CNS MPO1.63 / 4.0
FormulaC21H23F3N6O
Exact Mass432.1885
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6644
Best Source Rank#550
Hinge Binder Aminopyrazole DAD
InChIKeyCPRPMCRRMWQKKR-UHFFFAOYSA-N
Filter PassYes