iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2176

Identifiers

  • Canonical SMILES: 
    Cc1nc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(C)c(C)c1O
  • IUPAC name: 
    4-[2-(5-hydroxy-3,4,6-trimethylpyridin-2-yl)diazen-1-yl]-N-(pyridin-2-yl)benzene-1-sulfonamide
  • InChi: 
    InChI=1S/C19H19N5O3S/c1-12-13(2)19(21-14(3)18(12)25)23-22-15-7-9-16(10-8-15)28(26,27)24-17-6-4-5-11-20-17/h4-11,25H,1-3H3,(H,20,24)
  • InChiKey: 
    PRFAPNBSAKGDHK-UHFFFAOYSA-N

External links


136226512

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 32

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.22 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 397.12 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 4.48
TPSA 114.10
RB 4
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 32 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1 pKi (inhibition constant, -log10) 5.22
10.1021/jm401334s Compound 32 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2 pKi (inhibition constant, -log10) 5.04
Ta Structure Name Drugbank ID
0.6688 Sulfasalazine DB00795
0.5177 Sulfapyridine DB00891
0.4484 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056
0.4480 Sulfamethazine DB01582
0.4351 Sulfamerazine DB01581
0.4321 Sulfabromomethazine DB11547
0.4235 Sulfaisodimidine DB13283
0.4200 Sulfaperin DB13320
0.4167 Sulfameter DB06821
0.4074 Sulfaquinoxaline DB11464
0.4022 Sulfaethoxypyridazine DB11462
0.4000 Sulfamethoxypyridazine DB13773
0.3986 Sulfadiazine DB00359
0.3977 E-7820 DB12505
0.3974 Elismetrep DB15287