BBP-26281 LEAD Green

CN(c1nc(Nc2cc(C3CC3)[nH]n2)c2ccn(C)c2n1)c1c(F)cc(F)cc1F
0.537
Platform Score
2D Structure
BBP-26281
C20H18F3N7 | Exact mass: 413.1576
Key Metrics
-7.5
Vina (kcal/mol)
#475
Docking Rank
1
Hinge Binder
75
TPSA
413
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-7.54
kcal/mol (molecular docking)
Docking Rank#475 of 1,249
Consensus Score0.2976
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 Weight413.41 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP4.50
Fsp30.250
Rotatable Bonds5
Rings5 (4 aromatic)
QED0.504
SA Score3.14 (1=easy, 10=hard)
CNS MPO1.94 / 4.0
FormulaC20H18F3N7
Exact Mass413.1576
Classification
Scaffold (Murcko)C1CCC(CC2CC3CCCC3C(CC3CCC(C4CC4)C3)C2)CC1
Source Versionsv33
Best Source Score0.7481
Best Source Rank#428
Hinge Binder Aminopyrazole DAD
InChIKeyARKQQSITDZHVGJ-UHFFFAOYSA-N
Filter PassYes