BBP-26624 LEAD Green

Cc1cc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4F)C3)c2C2CC2)n[nH]1
0.521
Platform Score
2D Structure
BBP-26624
C20H20ClFN6O | Exact mass: 414.1371
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
79
TPSA
415
MW
2
HBD
4.2
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 Weight414.87 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP4.19
Fsp30.350
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.629
SA Score2.85 (1=easy, 10=hard)
CNS MPO2.03 / 4.0
FormulaC20H20ClFN6O
Exact Mass414.1371
Classification
Scaffold (Murcko)C1CCC(CC2CC(C3CCCC(CC4CCCC4)C3C3CC3)C2)CC1
Source Versionsv33
Best Source Score0.7158
Best Source Rank#808
Hinge Binder Aminopyrazole DAD
InChIKeyHVFCGDXZVZYIFP-UHFFFAOYSA-N
Filter PassYes