BBP-21983 Green

Cc1cc(Nc2cc(C3CCN(c4ncc(F)c(C)n4)C3)cc(F)c2F)n[nH]1
0.530
Platform Score
2D Structure
BBP-21983
C19H19F3N6 | Exact mass: 388.1623
Key Metrics
-7.7
Vina (kcal/mol)
#219
Docking Rank
1
Hinge Binder
70
TPSA
388
MW
2
HBD
4.0
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.74
kcal/mol (molecular docking)
Docking Rank#219 of 1,249
Consensus Score0.3306
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight388.40 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.97
Fsp30.316
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.708
SA Score3.34 (1=easy, 10=hard)
CNS MPO2.44 / 4.0
FormulaC19H19F3N6
Exact Mass388.1623
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv17
Best Source Score0.7335
Best Source Rank#285
Hinge Binder Aminopyrazole DAD
InChIKeyIUORDNQJGCYGKE-UHFFFAOYSA-N
Filter PassYes