iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1698

Identifiers

  • Canonical SMILES: 
    COc1cc(C=NNc2ccc(cc2N(=O)=O)S(=O)(=O)Nc2ccccc2C(O)=O)ccc1O
  • IUPAC name: 
    2-{4-[(E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazin-1-yl]-3-nitrobenzenesulfonamido}benzoic acid
  • InChi: 
    InChI=1S/C21H18N4O8S/c1-33-20-10-13(6-9-19(20)26)12-22-23-17-8-7-14(11-18(17)25(29)30)34(31,32)24-16-5-3-2-4-15(16)21(27)28/h2-12,23-24,26H,1H3,(H,27,28)
  • InChiKey: 
    LZJWACDYXIPMKB-UHFFFAOYSA-N

External links


4129285
CHEMBL1516329

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. 36

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 4.60 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 486.08 g/mol
HBA 12
HBD 4
HBA + HBD 16
AlogP 3.57
TPSA 183.14
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 36 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.60
Ta Structure Name Drugbank ID
0.5241 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID DB07313
0.4815 5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID DB07309
0.4637 Sivelestat DB12863
0.4444 3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID DB07746
0.4372 Sulfasalazine DB00795
0.4270 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID DB07322
0.3989 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.3917 4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid DB07541
0.3865 5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID DB07547
0.3860 Sivifene DB05686
0.3770 Sulfaethoxypyridazine DB11462
0.3750 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID DB07323
0.3718 Elismetrep DB15287
0.3669 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide DB07162
0.3667 Sulfamethoxypyridazine DB13773