BBP-19512 Green

Cc1cc(Nc2cc(C3CCCCN(C)C3)nc(-c3ccncc3F)n2)n[nH]1
0.584
Platform Score
2D Structure
BBP-19512
C20H24FN7 | Exact mass: 381.2077
Key Metrics
-10.3
Vina (kcal/mol)
#25
Docking Rank
1
Hinge Binder
83
TPSA
381
MW
2
HBD
3.7
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-10.35
kcal/mol (molecular docking)
Docking Rank#25 of 1,249
Consensus Score0.7562
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 Weight381.46 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP3.65
Fsp30.400
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.718
SA Score3.28 (1=easy, 10=hard)
CNS MPO2.49 / 4.0
FormulaC20H24FN7
Exact Mass381.2077
Classification
Scaffold (Murcko)C1CCCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv14
Best Source Score0.6716
Best Source Rank#395
Hinge Binder Aminopyrazole DAD
InChIKeyGUFLCVRNWVGTDK-UHFFFAOYSA-N
Filter PassYes