iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2145

Identifiers

  • Canonical SMILES: 
    Cc1cc(N=Nc2cc(c(C)cc2C)S(O)(=O)=O)c(N)cc1O
  • IUPAC name: 
    5-[2-(2-amino-4-hydroxy-5-methylphenyl)diazen-1-yl]-2,4-dimethylbenzene-1-sulfonic acid
  • InChi: 
    InChI=1S/C15H17N3O4S/c1-8-4-10(3)15(23(20,21)22)7-12(8)17-18-13-5-9(2)14(19)6-11(13)16/h4-7,19H,16H2,1-3H3,(H,20,21,22)
  • InChiKey: 
    UUECJWRVDTUDCB-UHFFFAOYSA-N

External links


135566302
J28

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 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 4.96 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 335.09 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 3.23
TPSA 128.17
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 1 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1 pKi (inhibition constant, -log10) 4.96
10.1021/jm401334s Compound 1 BRD4
O60885 		H4
P62805 		Biochemical assay fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2 pKi (inhibition constant, -log10) 4.70
Ta Structure Name Drugbank ID
0.5848 Trypan blue free acid DB09158
0.4623 2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID DB07667
0.4528 2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID DB08181
0.4464 2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID DB08216
0.4381 Olsalazine DB01250
0.4214 Reactive Red 1 Dye DB03474
0.4082 Reactive Red 6 hapten DB03853
0.4057 2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID DB07880
0.4019 2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID DB08252
0.3983 2-((3',5'-DIMETHOXY-4'-HYDROXYPHENYL)AZO)BENZOIC ACID DB08196
0.3974 Sulfasalazine DB00795
0.3889 p-Toluenesulfonic acid DB03120
0.3842 Acid yellow 54 free acid DB03442
0.3762 2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID DB08319
0.3759 Balsalazide DB01014