iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2203

Identifiers

  • Canonical SMILES: 
    Cn1c2NC3=C(C(c4ccccc4)c2c(=O)[nH]c1=O)C(=O)OC3
  • IUPAC name: 
    13-methyl-8-phenyl-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/C16H13N3O4/c1-19-13-12(14(20)18-16(19)22)10(8-5-3-2-4-6-8)11-9(17-13)7-23-15(11)21/h2-6,10,17H,7H2,1H3,(H,18,20,22)
  • InChiKey: 
    LDRPHFMYAJCBFM-UHFFFAOYSA-N

External links


16251975
CHEMBL4066490
6RX

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 3b

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 311.09 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 0.46
TPSA 87.74
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
0.3992 Lercanidipine DB00528
0.3937 5-(6-D-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid DB04266
0.3924 Manidipine DB09238
0.3813 Barnidipine DB09227
0.3813 Benidipine DB09231
0.3799 Azelnidipine DB09230
0.3783 Nicardipine DB00622
0.3759 Niguldipine DB09239
0.3759 Dexniguldipine DB14068
0.3746 LY249543 DB04322
0.3746 Lometrexol DB12769
0.3674 Aranidipine DB09229
0.3649 Cronidipine DB09233
0.3643 Nitrendipine DB01054
0.3640 Cilnidipine DB09232