BBP-26664 LEAD Green

Cc1cc(Nc2ncnc(-c3cc(N4CCOCC4)ccc3F)c2C2CC2)n[nH]1
0.535
Platform Score
2D Structure
BBP-26664
C21H23FN6O | Exact mass: 394.1917
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
79
TPSA
394
MW
2
HBD
3.8
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight394.45 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP3.77
Fsp30.381
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.686
SA Score2.81 (1=easy, 10=hard)
CNS MPO2.38 / 4.0
FormulaC21H23FN6O
Exact Mass394.1917
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCCC4)C3C3CC3)C2)CC1
Source Versionsv33
Best Source Score0.7122
Best Source Rank#850
Hinge Binder Aminopyrazole DAD
InChIKeyVRDYIJVHMKOHNS-UHFFFAOYSA-N
Filter PassYes