iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2192

Identifiers

  • Canonical SMILES: 
    Cc1nc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(CO)c(CN)c1O
  • IUPAC name: 
    4-{2-[4-(aminomethyl)-5-hydroxy-3-(hydroxymethyl)-6-methylpyridin-2-yl]diazen-1-yl}-N-(pyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C19H20N6O4S/c1-12-18(27)15(10-20)16(11-26)19(22-12)24-23-13-5-7-14(8-6-13)30(28,29)25-17-4-2-3-9-21-17/h2-9,26-27H,10-11,20H2,1H3,(H,21,25)
  • InChiKey: 
    JMEWMEDRHFOMPK-UHFFFAOYSA-N

External links


136226523

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 48

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 428.13 g/mol
HBA 10
HBD 5
HBA + HBD 15
AlogP 0.95
TPSA 164.80
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
0.6301 Sulfasalazine DB00795
0.4551 Sulfamethazine DB01582
0.4534 Sulfapyridine DB00891
0.4483 Sulfabromomethazine DB11547
0.4431 Sulfamerazine DB01581
0.4396 Sulfaisodimidine DB13283
0.4348 Pyridoxamine DB11673
0.4333 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056
0.4144 Pyridoxamine-5'-Phosphate DB02142
0.4036 Sulfaperin DB13320
0.4012 Sulfameter DB06821
0.3992 Elismetrep DB15287
0.3939 Sulfametomidine DB13485
0.3911 WAY-151693 DB02071
0.3894 {1-[(3-Hydroxy-Methyl-5-Phosphonooxy-Methyl-Pyridin-4-Ylmethyl)-Amino]-Ethyl}-Phosphonic Acid DB03327