iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2182

Identifiers

  • Canonical SMILES: 
    CC(=O)Nc1c(C)cc(cc1C)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
  • IUPAC name: 
    N-[2,6-dimethyl-4-(2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl)phenyl]acetamide
  • InChi: 
    InChI=1S/C21H21N5O3S/c1-14-12-18(13-15(2)21(14)23-16(3)27)25-24-17-7-9-19(10-8-17)30(28,29)26-20-6-4-5-11-22-20/h4-13H,1-3H3,(H,22,26)(H,23,27)
  • InChiKey: 
    ZMYFPFRPLKSMIX-UHFFFAOYSA-N

External links


72735612

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 38

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 423.14 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 4.51
TPSA 110.08
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 0 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
Ta Structure Name Drugbank ID
0.6853 Sulfasalazine DB00795
0.6083 Sulfapyridine DB00891
0.5101 (2R)-N-{4-[Ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide DB08609
0.5027 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.4964 Sulfanitran DB11463
0.4853 Sulfamethazine DB01582
0.4786 Sulfaquinoxaline DB11464
0.4773 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056
0.4769 Sulfaperin DB13320
0.4729 Elismetrep DB15287
0.4706 Sulfamerazine DB01581
0.4646 Sulfadiazine DB00359
0.4645 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.4598 Sulfameter DB06821
0.4598 Phthalylsulfathiazole DB13248