BBP-19792 LEAD Green

Cc1cc(Nc2cc(-c3cc(N4CCCN(C)CC4)nc(C4CC4)n3)ccn2)n[nH]1
0.613
Platform Score
2D Structure
BBP-19792
C22H28N8 | Exact mass: 404.2437
Key Metrics
-10.2
Vina (kcal/mol)
#29
Docking Rank
1
Hinge Binder
86
TPSA
405
MW
2
HBD
3.3
SlogP
Display Controls
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PLK4 Docking Result
-10.19
kcal/mol (molecular docking)
Docking Rank#29 of 1,249
Consensus Score0.7307
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight404.52 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP3.33
Fsp30.455
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.674
SA Score2.78 (1=easy, 10=hard)
CNS MPO2.44 / 4.0
FormulaC22H28N8
Exact Mass404.2437
Classification
Scaffold (Murcko)C1CCCC(C2CC(C3CC3)CC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv14
Best Source Score0.6418
Best Source Rank#708
Hinge Binder Aminopyrazole DAD
InChIKeyFTZYOAKBUMOCGE-UHFFFAOYSA-N
Filter PassYes