BBP-26211 LEAD Green

Cc1cc(Nc2ncnc(N3CCCc4cc(F)cc(F)c43)c2C2CC2)n[nH]1
0.540
Platform Score
2D Structure
BBP-26211
C20H20F2N6 | Exact mass: 382.1718
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
70
TPSA
382
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight382.42 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.49
Fsp30.350
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.696
SA Score2.96 (1=easy, 10=hard)
CNS MPO2.22 / 4.0
FormulaC20H20F2N6
Exact Mass382.1718
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCCC4CCCCC43)C2C2CC2)C1
Source Versionsv33
Best Source Score0.7549
Best Source Rank#348
Hinge Binder Aminopyrazole DAD
InChIKeyYBJFXRZLNWTZBE-UHFFFAOYSA-N
Filter PassYes