BBP-19988 Red

CCc1ccc(-c2nc(Nc3cc(C)[nH]n3)c3cnc(N4CCN(C)CC4)cc3n2)cc1
0.342
Platform Score
2D Structure
BBP-19988
C24H28N8 | Exact mass: 428.2437
Key Metrics
-7.0
Vina (kcal/mol)
#1900
Docking Rank
1
Hinge Binder
86
TPSA
429
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-7.03
kcal/mol (molecular docking)
Docking Rank#1900 of 1,249
Consensus Score0.2131
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-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 Weight428.54 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP3.78
Fsp30.333
Rotatable Bonds5
Rings5 (4 aromatic)
QED0.500
SA Score2.66 (1=easy, 10=hard)
CNS MPO2.05 / 4.0
FormulaC24H28N8
Exact Mass428.2437
Classification
Scaffold (Murcko)C1CCC(C2CCC3C(CC4CCCC4)CC(C4CCCCC4)CC3C2)CC1
Source Versionsv14
Best Source Score0.6230
Best Source Rank#933
Hinge Binder Aminopyrazole DAD
InChIKeyNWTZEPZSFFEJKV-UHFFFAOYSA-N
Filter PassYes