BBP-21567 Yellow

Cc1ncc(CN2CCC(c3cc(Nc4cc(C5CC5)[nH]n4)nc(N(C)C)n3)CC2)cc1F
0.443
Platform Score
2D Structure
BBP-21567
C24H31FN8 | Exact mass: 450.2656
Key Metrics
-6.9
Vina (kcal/mol)
#2129
Docking Rank
1
Hinge Binder
86
TPSA
451
MW
2
HBD
4.1
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.94
kcal/mol (molecular docking)
Docking Rank#2129 of 1,249
Consensus Score0.1991
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 Weight450.57 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP4.11
Fsp30.500
Rotatable Bonds7
Rings5 (3 aromatic)
QED0.560
SA Score3.02 (1=easy, 10=hard)
CNS MPO1.73 / 4.0
FormulaC24H31FN8
Exact Mass450.2656
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCC(C5CC5)C4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.6435
Best Source Rank#772
Hinge Binder Aminopyrazole DAD
InChIKeyROSXOPJAWOQSAY-UHFFFAOYSA-N
Filter PassYes