BBP-19390 Yellow

Cc1nc(Nc2cc(C)[nH]n2)cc(C2CCCN(C(=O)c3c(F)cccc3F)C2)n1
0.450
Platform Score
2D Structure
BBP-19390
C21H22F2N6O | Exact mass: 412.1823
Key Metrics
-7.2
Vina (kcal/mol)
#1378
Docking Rank
1
Hinge Binder
87
TPSA
412
MW
2
HBD
3.9
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.19
kcal/mol (molecular docking)
Docking Rank#1378 of 1,249
Consensus Score0.2401
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 Weight412.44 Da
TPSA86.8 A^2
HBD2
HBA5
SlogP3.86
Fsp30.333
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.680
SA Score3.14 (1=easy, 10=hard)
CNS MPO2.11 / 4.0
FormulaC21H22F2N6O
Exact Mass412.1823
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCCC(C2CCCC(CC3CCCC3)C2)C1
Source Versionsv14,v17
Best Source Score0.6849
Best Source Rank#266
Hinge Binder Aminopyrazole DAD
InChIKeyIDNGJFZDDQOYCH-UHFFFAOYSA-N
Filter PassYes