BBP-25499 LEAD Green

Cc1cc(Nc2nc(N3CCC3)nc(-c3cccc(F)c3F)c2C2CC2)n[nH]1
0.504
Platform Score
2D Structure
BBP-25499
C20H20F2N6 | Exact mass: 382.1718
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
70
TPSA
382
MW
2
HBD
4.3
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
SlogP4.28
Fsp30.350
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.689
SA Score2.78 (1=easy, 10=hard)
CNS MPO2.33 / 4.0
FormulaC20H20F2N6
Exact Mass382.1718
Classification
Scaffold (Murcko)C1CCC(C2CC(C3CCC3)CC(CC3CCCC3)C2C2CC2)CC1
Source Versionsv32
Best Source Score0.7342
Best Source Rank#524
Hinge Binder Aminopyrazole DAD
InChIKeySNGSKIKLAMZPQH-UHFFFAOYSA-N
Filter PassYes