iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2153

Identifiers

  • Canonical SMILES: 
    Cc1cc(cc(C)c1O)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cn1)C(O)=O
  • IUPAC name: 
    6-{4-[2-(4-hydroxy-3,5-dimethylphenyl)diazen-1-yl]benzenesulfonamido}pyridine-3-carboxylic acid
  • InChi: 
    InChI=1S/C20H18N4O5S/c1-12-9-16(10-13(2)19(12)25)23-22-15-4-6-17(7-5-15)30(28,29)24-18-8-3-14(11-21-18)20(26)27/h3-11,25H,1-2H3,(H,21,24)(H,26,27)
  • InChiKey: 
    WJHLTPMNRRALNX-UHFFFAOYSA-N

External links


136226504

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 9

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.49 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 426.10 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 4.62
TPSA 141.34
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 9 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1 pKi (inhibition constant, -log10) 6.49
10.1021/jm401334s Compound 9 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2 pKi (inhibition constant, -log10) 5.86
Ta Structure Name Drugbank ID
0.8636 Sulfasalazine DB00795
0.5840 Sulfapyridine DB00891
0.5154 Sulfaperin DB13320
0.4892 Sulfamethazine DB01582
0.4829 Elismetrep DB15287
0.4806 Sulfadiazine DB00359
0.4748 Sulfameter DB06821
0.4748 Sulfamerazine DB01581
0.4684 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.4595 Sulfabromomethazine DB11547
0.4540 ABT-751 DB12254
0.4520 Sulfaquinoxaline DB11464
0.4487 Sulfaisodimidine DB13283
0.4468 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID DB07313
0.4417 Sulfaethoxypyridazine DB11462