iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 105

Identifiers

  • Canonical SMILES: 
    CNC(=O)c1nccc2c(O[C@@H](C)C(=O)N3CCN(C[C@H]3C)C(=O)c3ccccc3)ccc(F)c12
  • IUPAC name: 
    5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-8-fluoro-N-methylisoquinoline-1-carboxamide
  • InChi: 
    InChI=1S/C26H27FN4O4/c1-16-15-30(26(34)18-7-5-4-6-8-18)13-14-31(16)25(33)17(2)35-21-10-9-20(27)22-19(21)11-12-29-23(22)24(32)28-3/h4-12,16-17H,13-15H2,1-3H3,(H,28,32)/t16-,17+/m1/s1
  • InChiKey: 
    ZNARIMRWAILYDS-SJORKVTESA-N

External links


45487395
CHEMBL565434
24629667

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. 27

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 7.51 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 478.20 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 2.22
TPSA 91.84
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
19632839 27 ENV
P04578
Cellular assay gp160 fusion assay pEC50 (half maximal effective concentration, -log10) 7.51
Ta Structure Name Drugbank ID
0.5346 5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide DB03288
0.5312 Roxadustat DB04847
0.5205 Atevirdine DB12264
0.5143 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE DB07459
0.4972 CP-320626 DB03383
0.4936 Tiropramide DB13091
0.4863 Fica DB03384
0.4839 CP-526423 DB02089
0.4819 N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE DB07973
0.4815 N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE DB07112
0.4792 N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide DB07274
0.4775 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.4771 Fipexide DB13790
0.4756 FG-2216 DB08687
0.4754 Delanzomib DB11956