iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 126

Identifiers

  • Canonical SMILES: 
    CCOC(=O)C(=C/c1ccc(o1)-c1cccc(c1)N(=O)=O)\C(=O)c1ccccc1
  • IUPAC name: 
    ethyl 2-benzoyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoate
  • InChi: 
    InChI=1S/C22H17NO6/c1-2-28-22(25)19(21(24)15-7-4-3-5-8-15)14-18-11-12-20(29-18)16-9-6-10-17(13-16)23(26)27/h3-14H,2H2,1H3/b19-14-
  • InChiKey: 
    STHDWXNFQXMXMZ-RGEXLXHISA-N

External links


5760102
CHEMBL574376
4686639

External search

Bibliography (1)

Publication Name
Caporuscio F, Tafi A, González E, Manetti F, Esté JA, Botta M. . A dynamic target-based pharmacophoric model mapping the CD4 binding site on HIV-1 gp120 to identify new inhibitors of gp120-CD4 protein-protein interactions. Bioorganic & medicinal chemistry letters. 4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 5.05 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 391.11 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 4.78
TPSA 102.33
RB 8
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
19783140 4 ENV
P04578
Cellular assay HIV-induced cell death pKd (dissociation constant, -log10) 5.05
Ta Structure Name Drugbank ID
0.4508 3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid DB08302
0.4065 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID DB07539
0.3737 5-(2-CHLORO-4-NITROPHENYL)-2-FUROIC ACID DB07305
0.3710 5-(2-NITROPHENYL)-2-FUROIC ACID DB07408
0.3632 Cilnidipine DB09232
0.3592 (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID DB08177
0.3578 Dantrolene DB01219
0.3571 Nitrendipine DB01054
0.3544 4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE DB07540
0.3533 BMS-181156 DB02466
0.3482 Manidipine DB09238
0.3476 Lacidipine DB09236
0.3454 Nilvadipine DB06712
0.3440 Niludipine DB09240
0.3440 Nimodipine DB00393