BBP-21253 Yellow

Cc1cc(Nc2cc(C3CCN(Cc4cncn4C)CC3)ncc2F)n[nH]1
0.537
Platform Score
2D Structure
BBP-21253
C19H24FN7 | Exact mass: 369.2077
Key Metrics
-7.1
Vina (kcal/mol)
#1753
Docking Rank
1
Hinge Binder
75
TPSA
369
MW
2
HBD
3.1
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.07
kcal/mol (molecular docking)
Docking Rank#1753 of 1,249
Consensus Score0.2203
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight369.45 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP3.11
Fsp30.421
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.723
SA Score2.91 (1=easy, 10=hard)
CNS MPO2.94 / 4.0
FormulaC19H24FN7
Exact Mass369.2077
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv16,v17
Best Source Score0.6927
Best Source Rank#429
Hinge Binder Aminopyrazole DAD
InChIKeyUBQFDQODODILSZ-UHFFFAOYSA-N
Filter PassYes