iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 730

Identifiers

  • Canonical SMILES: 
    CNC(=O)c1ccc(O[C@H](C)C(=O)N2CCN(C[C@H]2C)C(=O)c2ccccc2)cc1OC
  • IUPAC name: 
    4-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-2-methoxy-N-methylbenzamide
  • InChi: 
    InChI=1S/C24H29N3O5/c1-16-15-26(24(30)18-8-6-5-7-9-18)12-13-27(16)23(29)17(2)32-19-10-11-20(22(28)25-3)21(14-19)31-4/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,25,28)/t16-,17-/m1/s1
  • InChiKey: 
    ZBKQANPUWYCEKU-IAGOWNOFSA-N

External links


168318121
24635411

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. 23

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 5.57 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 439.21 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 1.76
TPSA 88.18
RB 6
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 23 ENV
P04578
Cellular assay gp120 fusion assay pEC50 (half maximal effective concentration, -log10) 5.57
Ta Structure Name Drugbank ID
0.6179 Tiropramide DB13091
0.6134 Remoxipride DB00409
0.6053 Troxipide DB13419
0.5926 Trimethobenzamide DB00662
0.5868 Fipexide DB13790
0.5806 Mersalyl DB09338
0.5772 Raclopride DB12518
0.5772 Flecainide DB01195
0.5652 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.5649 Eticlopride DB15492
0.5586 OTX-008 DB13123
0.5577 Bavisant DB12299
0.5556 Itopride DB04924
0.5385 Trimetazidine DB09069
0.5377 Aniracetam DB04599