iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2146

Identifiers

  • Canonical SMILES: 
    Cc1cc(cc(C)c1O)N=Nc1cc(c(C)cc1C)S(O)(=O)=O
  • IUPAC name: 
    5-[2-(4-hydroxy-3,5-dimethylphenyl)diazen-1-yl]-2,4-dimethylbenzene-1-sulfonic acid
  • InChi: 
    InChI=1S/C16H18N2O4S/c1-9-5-10(2)15(23(20,21)22)8-14(9)18-17-13-6-11(3)16(19)12(4)7-13/h5-8,19H,1-4H3,(H,20,21,22)
  • InChiKey: 
    JZUHAWDNVURDFI-UHFFFAOYSA-N

External links


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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 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.31 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 334.10 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 3.46
TPSA 102.15
RB 3
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 2 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1 pKi (inhibition constant, -log10) 5.31
10.1021/jm401334s Compound 2 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2 pKi (inhibition constant, -log10) 5.20
Ta Structure Name Drugbank ID
0.6018 Trypan blue free acid DB09158
0.4900 2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID DB07667
0.4800 2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID DB08181
0.4717 2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID DB08216
0.4646 Olsalazine DB01250
0.4300 2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID DB07880
0.4296 Reactive Red 1 Dye DB03474
0.4257 2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID DB08252
0.4167 p-Toluenesulfonic acid DB03120
0.4155 Reactive Red 6 hapten DB03853
0.4138 Sulfasalazine DB00795
0.3981 2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID DB08319
0.3947 2-((3',5'-DIMETHOXY-4'-HYDROXYPHENYL)AZO)BENZOIC ACID DB08196
0.3933 4-TERT-BUTYLBENZENESULFONIC ACID DB07440
0.3892 Acid yellow 54 free acid DB03442