iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 637

Identifiers

  • Canonical SMILES: 
    C[C@@H](Oc1cccc(-c2ncno2)c1C)C(=O)N1CCN(C[C@H]1C)C(=O)c1ccccc1
  • IUPAC name: 
    1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-methyl-3-(1,2,4-oxadiazol-5-yl)phenoxy]propan-1-one
  • InChi: 
    InChI=1S/C24H26N4O4/c1-16-14-27(24(30)19-8-5-4-6-9-19)12-13-28(16)23(29)18(3)31-21-11-7-10-20(17(21)2)22-25-15-26-32-22/h4-11,15-16,18H,12-14H2,1-3H3/t16-,18-/m1/s1
  • InChiKey: 
    UZIFKODROZEAAF-SJLPKXTDSA-N

External links


168318157
24632786

External search

Bibliography (1)

Publication Name
Williams DH, Adam F, Fenwick DR, Fok-Seang J, Gardner I, Hay D, Jaiessh R, Middleton DS, Mowbray CE, Parkinson T, Perros M, Pickford C, Platts M, Randall A, Siddle D, Stephenson PT, Tran TD, Vuong H. . Discovery of a small molecule inhibitor through interference with the gp120-CD4 interaction. Bioorganic & medicinal chemistry letters. 19

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 7.12 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 434.20 g/mol
HBA 8
HBD 0
HBA + HBD 8
AlogP 3.06
TPSA 88.77
RB 5
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
19620004 19 ENV
P04578
Cellular assay gp120 fusion assay pEC50 (half maximal effective concentration, -log10) 7.12
Ta Structure Name Drugbank ID
0.4798 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.4777 Fipexide DB13790
0.4663 Tiropramide DB13091
0.4595 CC-220 DB12101
0.4306 Ozanimod DB12612
0.4295 OTX-008 DB13123
0.4268 Flecainide DB01195
0.4214 3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide DB04378
0.4182 Raclopride DB12518
0.4167 Aplaviroc DB06497
0.4134 Acebilustat DB15385
0.4132 Mersalyl DB09338
0.4126 Bavisant DB12299
0.4121 4-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide DB04373
0.4114 Troxipide DB13419