BBP-20556 Yellow

COc1ccc(CN2CCC(c3cc(Nc4cc(C)[nH]n4)cc(C)n3)CC2)cn1
0.517
Platform Score
2D Structure
BBP-20556
C22H28N6O | Exact mass: 392.2325
Key Metrics
-6.8
Vina (kcal/mol)
#2571
Docking Rank
1
Hinge Binder
79
TPSA
393
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-6.77
kcal/mol (molecular docking)
Docking Rank#2571 of 1,249
Consensus Score0.1718
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
HepatotoxicityNegative
Flags: ["CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight392.51 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP3.95
Fsp30.409
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.661
SA Score2.68 (1=easy, 10=hard)
CNS MPO2.31 / 4.0
FormulaC22H28N6O
Exact Mass392.2325
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6488
Best Source Rank#651
Hinge Binder Aminopyrazole DAD
InChIKeyCZPGTDDQZAFJAY-UHFFFAOYSA-N
Filter PassYes