BBP-16578 Yellow

CCN(C(=O)c1ccc(OC)cc1OC)c1n[nH]c(C2CC2)c1Br
0.529
Platform Score
2D Structure
BBP-16578
C17H20BrN3O3 | Exact mass: 393.0688
Key Metrics
-6.5
Vina (kcal/mol)
#2999
Docking Rank
1
Hinge Binder
67
TPSA
394
MW
1
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-6.46
kcal/mol (molecular docking)
Docking Rank#2999 of 1,249
Consensus Score0.1206
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.6 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight394.27 Da
TPSA67.5 A^2
HBD1
HBA4
SlogP3.73
Fsp30.412
Rotatable Bonds6
Rings3 (2 aromatic)
QED0.811
SA Score2.65 (1=easy, 10=hard)
CNS MPO2.88 / 4.0
FormulaC17H20BrN3O3
Exact Mass393.0688
Classification
Scaffold (Murcko)CC(CC1CCC(C2CC2)C1)C1CCCCC1
Source Versionsv10
Best Source Score0.4795
Best Source Rank#304
Hinge Binder Aminopyrazole DAD
InChIKeyUKQNOACDCXWDFZ-UHFFFAOYSA-N
Filter PassYes