iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2278

Identifiers

  • Canonical SMILES: 
    Nc1nc2cc3OCCOc3cc2s1
  • IUPAC name: 
    10,13-dioxa-4-thia-6-azatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,7-tetraen-5-amine
  • InChi: 
    InChI=1S/C9H8N2O2S/c10-9-11-5-3-6-7(4-8(5)14-9)13-2-1-12-6/h3-4H,1-2H2,(H2,10,11)
  • InChiKey: 
    IURPFIBKOPUBIT-UHFFFAOYSA-N

External links


771615
CHEMBL1236743
X0U

External search

Bibliography (1)

Publication Name
Miller Thomas C. R., Rutherford Trevor J., Birchall Kristian, Chugh Jasveen, Fiedler Marc, Bienz Mariann. . Competitive Binding of a Benzimidazole to the Histone-Binding Pocket of the Pygo PHD Finger ACS Chemical Biology. CF7

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
Pygo PHD / H3 2.54 colorectal cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 208.03 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 1.48
TPSA 57.37
RB 0
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/cb500585s CF7
H31
P68431 		Biochemical assay NMR chemical-shift perturbation pKd (dissociation constant, -log10) 2.54
Ta Structure Name Drugbank ID
0.6923 Dimazole DB13858
0.6881 Riluzole DB00740
0.5882 Tioxidazole DB11472
0.5306 Troriluzole DB15079
0.5298 Ethoxzolamide DB00311
0.4460 Pittsburgh Compound B DB15161
0.4403 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE DB08765
0.4375 2-mercaptobenzothiazole DB11496
0.4210 2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM DB08615
0.4056 Morpholinylmercaptobenzothiazole DB14202
0.4052 Flutemetamol (18F) DB09151
0.4052 Flutemetamol DB15058
0.3972 4SC-203 DB12669
0.3858 Tozadenant DB12203
0.3857 Thiohexam DB14200