BBP-20431 Yellow

Cc1cc(N2CCN(c3cc(F)c(C)c(Nc4cc(C)[nH]n4)n3)CC2)cc(C(F)(F)F)n1
0.500
Platform Score
2D Structure
BBP-20431
C21H23F4N7 | Exact mass: 449.1951
Key Metrics
-7.4
Vina (kcal/mol)
#666
Docking Rank
1
Hinge Binder
73
TPSA
449
MW
2
HBD
4.4
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.45
kcal/mol (molecular docking)
Docking Rank#666 of 1,249
Consensus Score0.2819
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
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight449.46 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.35
Fsp30.381
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.577
SA Score2.98 (1=easy, 10=hard)
CNS MPO1.77 / 4.0
FormulaC21H23F4N7
Exact Mass449.1951
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6691
Best Source Rank#516
Hinge Binder Aminopyrazole DAD
InChIKeySJLWKLJHCVFRBW-UHFFFAOYSA-N
Filter PassYes