BBP-20889 LEAD Green

Cc1cc(Nc2cc(C3CC3)nc(N(C)c3c(F)ccc(C)c3F)n2)n[nH]1
0.529
Platform Score
2D Structure
BBP-20889
C19H20F2N6 | Exact mass: 370.1718
Key Metrics
-7.9
Vina (kcal/mol)
#141
Docking Rank
1
Hinge Binder
70
TPSA
370
MW
2
HBD
4.5
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.86
kcal/mol (molecular docking)
Docking Rank#141 of 1,249
Consensus Score0.3499
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 Weight370.41 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.48
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.693
SA Score3.06 (1=easy, 10=hard)
CNS MPO2.31 / 4.0
FormulaC19H20F2N6
Exact Mass370.1718
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CC3)C2)CC1
Source Versionsv16
Best Source Score0.7916
Best Source Rank#5
Hinge Binder Aminopyrazole DAD
InChIKeyPYCXDYPMUHJXHO-UHFFFAOYSA-N
Filter PassYes