BBP-22890 Green

CCN(c1nc(Nc2cc(C)[nH]n2)cc(N2CCN(C)CC2)n1)c1c(F)cc(C)cc1F
0.487
Platform Score
2D Structure
BBP-22890
C22H28F2N8 | Exact mass: 442.2405
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
76
TPSA
443
MW
2
HBD
3.7
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
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 Weight442.52 Da
TPSA76.2 A^2
HBD2
HBA7
SlogP3.75
Fsp30.409
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.602
SA Score2.98 (1=easy, 10=hard)
CNS MPO2.08 / 4.0
FormulaC22H28F2N8
Exact Mass442.2405
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv18
Best Source Score0.7349
Best Source Rank#454
Hinge Binder Aminopyrazole DAD
InChIKeyQRUFJUZEGBOVBL-UHFFFAOYSA-N
Filter PassYes