iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2207

Identifiers

  • Canonical SMILES: 
    COc1ccc(cc1)C1C2=C(COC2=O)Nc2c1c(=O)n(C)c(=O)n2C
  • IUPAC name: 
    8-(4-methoxyphenyl)-11,13-dimethyl-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/C18H17N3O5/c1-20-15-14(16(22)21(2)18(20)24)12(9-4-6-10(25-3)7-5-9)13-11(19-15)8-26-17(13)23/h4-7,12,19H,8H2,1-3H3
  • InChiKey: 
    PWGGLSDTFYJKIA-UHFFFAOYSA-N

External links


4541508
CHEMBL4102160

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 3f

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 355.12 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 0.52
TPSA 88.18
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
0.3943 Lercanidipine DB00528
0.3877 Manidipine DB09238
0.3806 Azelnidipine DB09230
0.3772 Barnidipine DB09227
0.3772 Benidipine DB09231
0.3741 Nicardipine DB00622
0.3731 5-(6-D-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid DB04266
0.3719 Niguldipine DB09239
0.3719 Dexniguldipine DB14068
0.3696 Urapidil DB12661
0.3660 Cronidipine DB09233
0.3652 Cilnidipine DB09232
0.3650 Niludipine DB09240
0.3650 Nimodipine DB00393
0.3636 Aranidipine DB09229