BBP-26239 LEAD Green

Cc1cc(Nc2ncnc(N3CCN(c4ccc(F)cc4F)CC3)c2C2CC2)n[nH]1
0.517
Platform Score
2D Structure
BBP-26239
C21H23F2N7 | Exact mass: 411.1983
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
411
MW
2
HBD
3.7
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 0.9 (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 Weight411.46 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.73
Fsp30.381
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.667
SA Score2.67 (1=easy, 10=hard)
CNS MPO2.35 / 4.0
FormulaC21H23F2N7
Exact Mass411.1983
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3C3CC3)CC2)CC1
Source Versionsv33
Best Source Score0.7520
Best Source Rank#379
Hinge Binder Aminopyrazole DAD
InChIKeyGFILQPZFWPJAKW-UHFFFAOYSA-N
Filter PassYes