iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2206

Identifiers

  • Canonical SMILES: 
    Cc1ccc(cc1)C1C2=C(COC2=O)Nc2c1c(=O)n(C)c(=O)n2C
  • IUPAC name: 
    11,13-dimethyl-8-(4-methylphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.0^{3,7}]trideca-1(9),3(7)-diene-6,10,12-trione
  • InChi: 
    InChI=1S/C18H17N3O4/c1-9-4-6-10(7-5-9)12-13-11(8-25-17(13)23)19-15-14(12)16(22)21(3)18(24)20(15)2/h4-7,12,19H,8H2,1-3H3
  • InChiKey: 
    AVGOOVXJYOSRNE-UHFFFAOYSA-N

External links


4794457
CHEMBL4060512

External search

Bibliography (1)

Publication Name
Ayoub AM, Hawk LML, Herzig RJ, Jiang J, Wisniewski AJ, Gee CT, Zhao P, Zhu JY, Berndt N, Offei-Addo NK, Scott TG, Qi J, Bradner JE, Ward TR, Schönbrunn E, Georg GI, Pomerantz WCK. . BET Bromodomain Inhibitors with One-Step Synthesis Discovered from Virtual Screen. Journal of medicinal chemistry. Compound 3e

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 339.12 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 1.19
TPSA 78.95
RB 1
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
0.3971 Lercanidipine DB00528
0.3903 Manidipine DB09238
0.3861 5-(6-D-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid DB04266
0.3794 Barnidipine DB09227
0.3794 Benidipine DB09231
0.3781 Azelnidipine DB09230
0.3764 Nicardipine DB00622
0.3741 Niguldipine DB09239
0.3741 Dexniguldipine DB14068
0.3728 LY249543 DB04322
0.3728 Lometrexol DB12769
0.3691 Mavacamten DB14921
0.3679 Cronidipine DB09233
0.3657 Aranidipine DB09229
0.3626 Nitrendipine DB01054