BBP-16279 Red

Cc1ccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(N4CCN(C)CC4)cc3n2)cc1
0.402
Platform Score
2D Structure
BBP-16279
C24H27N7 | Exact mass: 413.2328
Key Metrics
-6.9
Vina (kcal/mol)
#2309
Docking Rank
1
Hinge Binder
73
TPSA
414
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-6.88
kcal/mol (molecular docking)
Docking Rank#2309 of 1,249
Consensus Score0.1896
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight413.53 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.13
Fsp30.292
Rotatable Bonds4
Rings5 (4 aromatic)
QED0.524
SA Score2.46 (1=easy, 10=hard)
CNS MPO2.14 / 4.0
FormulaC24H27N7
Exact Mass413.2328
Classification
Scaffold (Murcko)C1CCC(C2CCC3C(CC4CCCC4)CC(C4CCCCC4)CC3C2)CC1
Source Versionsv10,v12,v13,v14
Best Source Score0.6225
Best Source Rank#5
Hinge Binder Aminopyrazole DAD
InChIKeyWCJPZPQAEFXUIP-UHFFFAOYSA-N
Filter PassYes