iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2191

Identifiers

  • Canonical SMILES: 
    Cc1nc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(CO)c(C)c1O
  • IUPAC name: 
    4-{2-[5-hydroxy-3-(hydroxymethyl)-4,6-dimethylpyridin-2-yl]diazen-1-yl}-N-(pyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C19H19N5O4S/c1-12-16(11-25)19(21-13(2)18(12)26)23-22-14-6-8-15(9-7-14)29(27,28)24-17-5-3-4-10-20-17/h3-10,25-26H,11H2,1-2H3,(H,20,24)
  • InChiKey: 
    OJAXMILUMBFGAG-UHFFFAOYSA-N

External links


136226522

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 47

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 413.12 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 3.19
TPSA 134.33
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
0.6606 Sulfasalazine DB00795
0.4771 Sulfapyridine DB00891
0.4688 Sulfamethazine DB01582
0.4562 Sulfamerazine DB01581
0.4524 Sulfabromomethazine DB11547
0.4514 Sulfaisodimidine DB13283
0.4434 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056
0.4151 Sulfaperin DB13320
0.4121 Sulfameter DB06821
0.4031 Sulfametomidine DB13485
0.4025 Pyridoxamine DB11673
0.4008 Elismetrep DB15287
0.3987 Pyridoxine DB00165
0.3949 Sulfadiazine DB00359
0.3938 Pyridoxal DB00147