BBP-21467 Yellow

Cc1cc(Nc2ncc(F)c(N3CCC(Nc4cc(F)c(F)cc4Cl)C3)n2)n[nH]1
0.423
Platform Score
2D Structure
BBP-21467
C18H17ClF3N7 | Exact mass: 423.1186
Key Metrics
-7.1
Vina (kcal/mol)
#1758
Docking Rank
1
Hinge Binder
82
TPSA
424
MW
3
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-7.07
kcal/mol (molecular docking)
Docking Rank#1758 of 1,249
Consensus Score0.2201
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight423.83 Da
TPSA81.8 A^2
HBD3
HBA6
SlogP4.01
Fsp30.278
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.538
SA Score3.23 (1=easy, 10=hard)
CNS MPO1.68 / 4.0
FormulaC18H17ClF3N7
Exact Mass423.1186
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16
Best Source Score0.6628
Best Source Rank#662
Hinge Binder Aminopyrazole DAD
InChIKeyZHARXGMKOCNNOG-UHFFFAOYSA-N
Filter PassYes