iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1536

Identifiers

  • Canonical SMILES: 
    CNC(=O)c1ccc(O[C@@H](C)C(=O)N2CCN(C[C@H]2C)C(=O)c2ccccc2)c(OC)n1
  • IUPAC name: 
    5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-6-methoxy-N-methylpyridine-2-carboxamide
  • InChi: 
    InChI=1S/C23H28N4O5/c1-15-14-26(23(30)17-8-6-5-7-9-17)12-13-27(15)22(29)16(2)32-19-11-10-18(20(28)24-3)25-21(19)31-4/h5-11,15-16H,12-14H2,1-4H3,(H,24,28)/t15-,16+/m1/s1
  • InChiKey: 
    AOYWRFHEAZOZRH-CVEARBPZSA-N

External links


45485412
CHEMBL570927
24634969

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. 27

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 6.59 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 440.21 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 1.53
TPSA 101.07
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 27 ENV
P04578
Cellular assay gp120 fusion assay pEC50 (half maximal effective concentration, -log10) 6.59
Ta Structure Name Drugbank ID
0.5134 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE DB07276
0.4859 Roxadustat DB04847
0.4796 MK-1064 DB15028
0.4709 Atevirdine DB12264
0.4637 5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide DB03288
0.4494 N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE DB07112
0.4465 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE DB07459
0.4463 Cinchocaine DB00527
0.4455 BMS-488043 DB05532
0.4438 Fipexide DB13790
0.4425 Tiropramide DB13091
0.4363 Lecozotan DB12540
0.4337 Pozanicline DB05458
0.4300 PF-06650833 DB15143
0.4286 FG-2216 DB08687