BBP-21694 Red

Cc1cc(Nc2cc(C3CCCN(Cc4ccccc4F)C3)nc(N(C)C)n2)n[nH]1
0.411
Platform Score
2D Structure
BBP-21694
C22H28FN7 | Exact mass: 409.239
Key Metrics
-7.4
Vina (kcal/mol)
#837
Docking Rank
1
Hinge Binder
73
TPSA
410
MW
2
HBD
3.8
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.37
kcal/mol (molecular docking)
Docking Rank#837 of 1,249
Consensus Score0.2688
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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 Weight409.51 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.84
Fsp30.409
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.645
SA Score3.15 (1=easy, 10=hard)
CNS MPO2.32 / 4.0
FormulaC22H28FN7
Exact Mass409.239
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16
Best Source Score0.6186
Best Source Rank#905
Hinge Binder Aminopyrazole DAD
InChIKeyDYPLZZVYLOXSRK-UHFFFAOYSA-N
Filter PassYes