iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2044

Identifiers

  • Canonical SMILES: 
    C[C@H]1CN(C(=O)C2CCCC2)c2ccccc2N1C(C)=O
  • IUPAC name: 
    1-[(2S)-4-cyclopentanecarbonyl-2-methyl-1,2,3,4-tetrahydroquinoxalin-1-yl]ethan-1-one
  • InChi: 
    InChI=1S/C17H22N2O2/c1-12-11-18(17(21)14-7-3-4-8-14)15-9-5-6-10-16(15)19(12)13(2)20/h5-6,9-10,12,14H,3-4,7-8,11H2,1-2H3/t12-/m0/s1
  • InChiKey: 
    BUJVVMBJKZVXOR-LBPRGKRZSA-N

External links


118078912
CHEMBL4211756

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 4

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 4.37 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 286.17 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 2.09
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acsmedchemlett.7b00191 compound 4 BRD4
Q9ESU6 		H33
P84243 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 4.37
Ta Structure Name Drugbank ID
0.7093 GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE DB07813
0.6593 Ropivacaine DB00296
0.6593 Bupivacaine DB00297
0.6593 Levobupivacaine DB01002
0.6484 Mepivacaine DB00961
0.6465 (2S,2'S)-2,2'-(1,2-Hydrazinediylbis{methylene[(2S)-1-oxo-2,1-hexanediyl]imino})bis(6-amino-N-phenylhexanamide) DB03648
0.6282 9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE DB07553
0.6064 N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide DB07560
0.5806 Nefiracetam DB13082
0.5796 Diampromide DB01502
0.5778 Etidocaine DB08987
0.5732 Vorinostat DB02546
0.5544 (3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE DB07155
0.5464 (3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE DB04709
0.5368 Pilsicainide DB12712