iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2193

Identifiers

  • Canonical SMILES: 
    Cc1nc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(CO)c(C=O)c1O
  • IUPAC name: 
    4-{2-[4-formyl-5-hydroxy-3-(hydroxymethyl)-6-methylpyridin-2-yl]diazen-1-yl}-N-(pyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C19H17N5O5S/c1-12-18(27)15(10-25)16(11-26)19(21-12)23-22-13-5-7-14(8-6-13)30(28,29)24-17-4-2-3-9-20-17/h2-10,26-27H,11H2,1H3,(H,20,24)
  • InChiKey: 
    PSSHCGWNDRDLCQ-UHFFFAOYSA-N

External links


136226524

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 49

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 427.10 g/mol
HBA 10
HBD 3
HBA + HBD 13
AlogP 3.04
TPSA 154.23
RB 6
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
0.6686 Sulfasalazine DB00795
0.4534 Sulfapyridine DB00891
0.4471 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056
0.4464 Sulfamethazine DB01582
0.4348 Pyridoxal DB00147
0.4345 Sulfamerazine DB01581
0.4318 Sulfabromomethazine DB11547
0.4317 Sulfaisodimidine DB13283
0.4144 Pyridoxal phosphate DB00114
0.4050 Elismetrep DB15287
0.4031 N-Methyl-Pyridoxal-5'-Phosphate DB01639
0.3952 Sulfaperin DB13320
0.3931 Sulfameter DB06821
0.3929 N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE DB07019
0.3879 Pyridoxine DB00165