BBP-27150 Yellow

Cc1cc(Nc2nc(N(C)c3ncc(F)cc3F)nc(N3CCN(C)CC3)c2C2CC2)n[nH]1
0.425
Platform Score
2D Structure
BBP-27150
C22H27F2N9 | Exact mass: 455.2357
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
89
TPSA
456
MW
2
HBD
3.3
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- (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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight455.52 Da
TPSA89.1 A^2
HBD2
HBA8
SlogP3.32
Fsp30.455
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.585
SA Score3.22 (1=easy, 10=hard)
CNS MPO2.04 / 4.0
FormulaC22H27F2N9
Exact Mass455.2357
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)C(C3CC3)C(C3CCCCC3)C2)CC1
Source Versionsv34
Best Source Score0.7464
Best Source Rank#449
Hinge Binder Aminopyrazole DAD
InChIKeyONWIYAMXFYONRH-UHFFFAOYSA-N
Filter PassYes