BBP-27833 Yellow

CCc1nc(N(C)c2nc(Nc3cc(C)[nH]n3)c(C3CC3)cc2C)ncc1F
0.419
Platform Score
2D Structure
BBP-27833
C20H24FN7 | Exact mass: 381.2077
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
83
TPSA
381
MW
2
HBD
4.3
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 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight381.46 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.30
Fsp30.400
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.662
SA Score3.25 (1=easy, 10=hard)
CNS MPO2.16 / 4.0
FormulaC20H24FN7
Exact Mass381.2077
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CC3)C(CC3CCCC3)C2)CC1
Source Versionsv35
Best Source Score0.7708
Best Source Rank#266
Hinge Binder Aminopyrazole DAD
InChIKeyJPNFIGOSXHYHNH-UHFFFAOYSA-N
Filter PassYes