iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1703

Identifiers

  • Canonical SMILES: 
    CC(=O)c1ccc(cc1)N=Nc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
  • IUPAC name: 
    ({4-[(E)-2-(4-acetylphenyl)diazen-1-yl]phenyl}methyl)triphenylphosphanium
  • InChi: 
    InChI=1S/C33H28N2OP/c1-26(36)28-19-23-30(24-20-28)35-34-29-21-17-27(18-22-29)25-37(31-11-5-2-6-12-31,32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-24H,25H2,1H3/q+1
  • InChiKey: 
    ODFAZBKZTCKCPR-UHFFFAOYSA-N

External links


3531695
CHEMBL2365875

External search

Bibliography (1)

Publication Name
Sanchez TW, Debnath B, Christ F, Otake H, Debyser Z, Neamati N. . Discovery of novel inhibitors of LEDGF/p75-IN protein-protein interactions. Bioorganic & medicinal chemistry. 43

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 4.92 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 499.19 g/mol
HBA 3
HBD 0
HBA + HBD 3
AlogP 8.32
TPSA 41.79
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
23306052 43 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.92
Ta Structure Name Drugbank ID
0.3905 2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID DB08216
0.3711 2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID DB07880
0.3674 Methyl red DB08209
0.3674 2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID DB08252
0.3636 Olsalazine DB01250
0.3529 2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID DB08181
0.3495 2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID DB07667
0.3378 Cumidine DB02114
0.3368 1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine DB07122
0.3186 2-((3',5'-DIMETHOXY-4'-HYDROXYPHENYL)AZO)BENZOIC ACID DB08196
0.3150 Balsalazide DB01014
0.3108 Acetophenone DB04619
0.3068 4-Aminohydrocinnamic Acid DB03210
0.3049 Aminobenzoic acid DB02362
0.3034 (4-ETHYLPHENYL)SULFAMIC ACID DB08678