iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2202

Identifiers

  • Canonical SMILES: 
    COc1ccc(cc1)C1C2=C(COC2=O)Nc2c1c(=O)[nH]c(=O)n2C
  • IUPAC name: 
    8-(4-methoxyphenyl)-13-methyl-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/C17H15N3O5/c1-20-14-13(15(21)19-17(20)23)11(8-3-5-9(24-2)6-4-8)12-10(18-14)7-25-16(12)22/h3-6,11,18H,7H2,1-2H3,(H,19,21,23)
  • InChiKey: 
    RDJWSVQIOXAMKF-UHFFFAOYSA-N

External links


137643147
CHEMBL4086263

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 3a

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 341.10 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 0.30
TPSA 96.97
RB 2
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
0.3949 Lercanidipine DB00528
0.3883 Manidipine DB09238
0.3811 Azelnidipine DB09230
0.3788 5-(6-D-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid DB04266
0.3776 Barnidipine DB09227
0.3776 Benidipine DB09231
0.3746 Nicardipine DB00622
0.3723 Niguldipine DB09239
0.3723 Dexniguldipine DB14068
0.3663 Cronidipine DB09233
0.3662 LY249543 DB04322
0.3662 Lometrexol DB12769
0.3656 Cilnidipine DB09232
0.3653 Niludipine DB09240
0.3653 Nimodipine DB00393