iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2159

Identifiers

  • Canonical SMILES: 
    Cc1cc(cc(C)c1O)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(N)=O
  • IUPAC name: 
    4-{4-[2-(4-hydroxy-3,5-dimethylphenyl)diazen-1-yl]benzenesulfonamido}benzamide
  • InChi: 
    InChI=1S/C21H20N4O4S/c1-13-11-18(12-14(2)20(13)26)24-23-16-7-9-19(10-8-16)30(28,29)25-17-5-3-15(4-6-17)21(22)27/h3-12,25-26H,1-2H3,(H2,22,27)
  • InChiKey: 
    VNVJHLJKSREUHH-UHFFFAOYSA-N

External links


136226507

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 15

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.02 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 424.12 g/mol
HBA 8
HBD 4
HBA + HBD 12
AlogP 4.44
TPSA 134.21
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 15 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1 pKi (inhibition constant, -log10) 5.02
10.1021/jm401334s Compound 15 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2 pKi (inhibition constant, -log10) 4.91
Ta Structure Name Drugbank ID
0.7008 Sulfasalazine DB00795
0.5273 Sulfabenzamide DB09355
0.5263 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID DB07313
0.4953 2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID DB07667
0.4931 Sivelestat DB12863
0.4860 2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID DB08181
0.4717 Olsalazine DB01250
0.4638 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.4608 Sulfacetamide DB00634
0.4567 Belinostat DB05015
0.4530 N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE DB07476
0.4522 2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID DB08216
0.4493 3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID DB07746
0.4483 Sulfapyridine DB00891
0.4462 Balsalazide DB01014