BBP-19194 Yellow

Cc1cc(Nc2cc(N3CCc4ccc(C5CC5)nc4C3)c(F)cn2)n[nH]1
0.539
Platform Score
2D Structure
BBP-19194
C20H21FN6 | Exact mass: 364.1812
Key Metrics
-6.9
Vina (kcal/mol)
#2307
Docking Rank
1
Hinge Binder
70
TPSA
364
MW
2
HBD
3.8
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.88
kcal/mol (molecular docking)
Docking Rank#2307 of 1,249
Consensus Score0.1897
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (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 Weight364.43 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.83
Fsp30.350
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.736
SA Score2.98 (1=easy, 10=hard)
CNS MPO2.68 / 4.0
FormulaC20H21FN6
Exact Mass364.1812
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CCC(C5CC5)CC4C3)C2)C1
Source Versionsv14,v15
Best Source Score0.7137
Best Source Rank#59
Hinge Binder Aminopyrazole DAD
InChIKeyQYBFPVXBIDUNPA-UHFFFAOYSA-N
Filter PassYes