iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2048

Identifiers

  • Canonical SMILES: 
    CC(C)CC(=O)N1C[C@H](C)N(C(C)=O)c2ccccc12
  • IUPAC name: 
    1-[(3S)-4-acetyl-3-methyl-1,2,3,4-tetrahydroquinoxalin-1-yl]-3-methylbutan-1-one
  • InChi: 
    InChI=1S/C16H22N2O2/c1-11(2)9-16(20)17-10-12(3)18(13(4)19)15-8-6-5-7-14(15)17/h5-8,11-12H,9-10H2,1-4H3/t12-/m0/s1
  • InChiKey: 
    MQVJOGMUDIEXSD-LBPRGKRZSA-N

External links


118079985
CHEMBL4206870

External search

Bibliography (1)

Publication Name
Millan David S., Kayser-Bricker Katherine J., Martin Matthew W., Talbot Adam C., Schiller Shawn E. R., Herbertz Torsten, Williams Grace L., Luke George P., Hubbs Stephen, Alvarez Morales Monica A., Cardillo Daniel, Troccolo Paul, Mendes Rachel L., McKinnon Crystal. . Design and Optimization of Benzopiperazines as Potent Inhibitors of BET Bromodomains ACS Medicinal Chemistry Letters. compound 3

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
0 0 0 0

Targets

PPI family Best activity Diseases MMoA
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 274.17 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 1.85
TPSA 40.62
RB 2
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
Ta Structure Name Drugbank ID
0.6951 GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE DB07813
0.6375 Diampromide DB01502
0.6353 Nefiracetam DB13082
0.6342 Etidocaine DB08987
0.5889 Ropivacaine DB00296
0.5889 Bupivacaine DB00297
0.5889 Levobupivacaine DB01002
0.5816 (2S,2'S)-2,2'-(1,2-Hydrazinediylbis{methylene[(2S)-1-oxo-2,1-hexanediyl]imino})bis(6-amino-N-phenylhexanamide) DB03648
0.5778 Mepivacaine DB00961
0.5750 Prilocaine DB00750
0.5454 9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE DB07553
0.5376 N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide DB07560
0.5333 Butanilicaine DB13328
0.5175 Opaviraline DB07884
0.5168 (3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE DB07155