iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1286

Identifiers

  • Canonical SMILES: 
    C[C@@H](Oc1cccc2nccnc12)C(=O)N1CCN(C[C@H]1C)C(=O)c1ccccc1
  • IUPAC name: 
    1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-quinoxalin-5-yloxypropan-1-one
  • InChi: 
    InChI=1S/C23H24N4O3/c1-16-15-26(23(29)18-7-4-3-5-8-18)13-14-27(16)22(28)17(2)30-20-10-6-9-19-21(20)25-12-11-24-19/h3-12,16-17H,13-15H2,1-2H3/t16-,17-/m1/s1
  • InChiKey: 
    RAHAMDOWXJCPRG-IAGOWNOFSA-N

External links


168317994
24633315

External search

Bibliography (1)

Publication Name
Tran TD, Adam FM, Calo F, Fenwick DR, Fok-Seang J, Gardner I, Hay DA, Perros M, Rawal J, Middleton DS, Parkinson T, Pickford C, Platts M, Randall A, Stephenson PT, Vuong H, Williams DH. . Design and optimisation of potent gp120-CD4 inhibitors. Bioorganic & medicinal chemistry letters. 15

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 6.31 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 404.18 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 2.17
TPSA 75.63
RB 4
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19632839 15 ENV
P04578
Cellular assay gp160 fusion assay pEC50 (half maximal effective concentration, -log10) 6.31
Ta Structure Name Drugbank ID
0.5420 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE DB07279
0.5211 Tiropramide DB13091
0.5194 N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide DB07274
0.5106 Dofequidar DB14067
0.5034 Cinchocaine DB00527
0.4964 Lucitanib DB11845
0.4929 Fipexide DB13790
0.4917 BMS-488043 DB05532
0.4917 Bavisant DB12299
0.4729 CX516 DB06247
0.4702 XR5944 DB06364
0.4654 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.4650 3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide DB04378
0.4615 OTX-008 DB13123
0.4598 Troxipide DB13419