BBP-21415 Green

Cc1cc(Nc2nccc(N3CC(C)C3Cc3ccc(F)cc3F)n2)n[nH]1
0.558
Platform Score
2D Structure
BBP-21415
C19H20F2N6 | Exact mass: 370.1718
Key Metrics
-7.8
Vina (kcal/mol)
#190
Docking Rank
1
Hinge Binder
70
TPSA
370
MW
2
HBD
3.6
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.79
kcal/mol (molecular docking)
Docking Rank#190 of 1,249
Consensus Score0.3380
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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 Weight370.41 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.60
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.718
SA Score3.59 (1=easy, 10=hard)
CNS MPO2.76 / 4.0
FormulaC19H20F2N6
Exact Mass370.1718
Classification
Scaffold (Murcko)C1CCC(CC2CCC2C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv16
Best Source Score0.6709
Best Source Rank#605
Hinge Binder Aminopyrazole DAD
InChIKeyBEEGAVNMRSCUMY-UHFFFAOYSA-N
Filter PassYes