iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2049

Identifiers

  • Canonical SMILES: 
    C[C@H]1CN(C(=O)c2ccccc2)c2ccccc2N1C(C)=O
  • IUPAC name: 
    1-[(2S)-4-benzoyl-2-methyl-1,2,3,4-tetrahydroquinoxalin-1-yl]ethan-1-one
  • InChi: 
    InChI=1S/C18H18N2O2/c1-13-12-19(18(22)15-8-4-3-5-9-15)16-10-6-7-11-17(16)20(13)14(2)21/h3-11,13H,12H2,1-2H3/t13-/m0/s1
  • InChiKey: 
    XISWKHNXRRASFZ-ZDUSSCGKSA-N

External links


118079664
CHEMBL4213180

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 5

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 294.14 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 2.28
TPSA 40.62
RB 1
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
0.6961 Dibenzepin DB13225
0.6342 Tacedinaline DB12291
0.6250 Darexaban DB12289
0.6098 CP1-1189 DB12311
0.6046 Histapyrrodine DB13479
0.5926 Procainamide DB01035
0.5761 Diampromide DB01502
0.5632 Bunaftine DB13652
0.5625 Balicatib DB12239
0.5521 Benzylfentanyl DB09182
0.5484 Bentiromide DB00522
0.5385 Prilocaine DB00750
0.5341 6-(N-Phenylcarbamyl)-2-Naphthalenecarboxamidine DB01977
0.5327 Evocalcet DB12388
0.5300 Nefiracetam DB13082