BBP-28098 LEAD Green

Cc1cc(Nc2nc(N(C)c3ncc(F)cc3F)c3c(c2C2CC2)OCC3)n[nH]1
0.513
Platform Score
2D Structure
BBP-28098
C20H20F2N6O | Exact mass: 398.1667
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
79
TPSA
398
MW
2
HBD
4.1
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 Weight398.42 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP4.11
Fsp30.350
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.673
SA Score3.38 (1=easy, 10=hard)
CNS MPO2.18 / 4.0
FormulaC20H20F2N6O
Exact Mass398.1667
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)C(C3CC3)C3CCCC23)CC1
Source Versionsv35
Best Source Score0.7466
Best Source Rank#607
Hinge Binder Aminopyrazole DAD
InChIKeyJHVAASUWATTXQP-UHFFFAOYSA-N
Filter PassYes