iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2157

Identifiers

  • Canonical SMILES: 
    COc1ccc(NS(=O)(=O)c2ccc(cc2)N=Nc2cc(C)c(O)c(C)c2)cc1
  • IUPAC name: 
    4-[2-(4-hydroxy-3,5-dimethylphenyl)diazen-1-yl]-N-(4-methoxyphenyl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C21H21N3O4S/c1-14-12-18(13-15(2)21(14)25)23-22-16-6-10-20(11-7-16)29(26,27)24-17-4-8-19(28-3)9-5-17/h4-13,24-25H,1-3H3
  • InChiKey: 
    HFLAYZFLAUGYSL-UHFFFAOYSA-N

External links


136174597

External search

Bibliography (1)

Publication Name
Zhang Guangtao, Plotnikov Alexander N., Rusinova Elena, Shen Tong, Morohashi Keita, Joshua Jennifer, Zeng Lei, Mujtaba Shiraz, Ohlmeyer Michael, Zhou Ming-Ming. . Structure-Guided Design of Potent Diazobenzene Inhibitors for the BET Bromodomains Journal of Medicinal Chemistry. Compound 13

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.19 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 411.13 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 5.43
TPSA 100.35
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm401334s Compound 13 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1 pKi (inhibition constant, -log10) 5.19
10.1021/jm401334s Compound 13 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2 pKi (inhibition constant, -log10) 5.18
Ta Structure Name Drugbank ID
0.6279 Sulfasalazine DB00795
0.5077 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.4741 Sulfaethoxypyridazine DB11462
0.4737 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID DB07313
0.4733 Sulfamethoxypyridazine DB13773
0.4638 AMG-131 DB05490
0.4464 Sulfapyridine DB00891
0.4414 Sivelestat DB12863
0.4392 2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID DB07667
0.4366 T-900607 DB12068
0.4320 Belinostat DB05015
0.4299 2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID DB08181
0.4265 (2R)-N-{4-[Ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide DB08609
0.4262 Sulfanitran DB11463
0.4167 Sulfachlorpyridazine DB11461