iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2214

Identifiers

  • Canonical SMILES: 
    CCn1c2NC3=C(C(c4ccc(C)cc4)c2c(=O)n(C)c1=O)C(=O)OC3
  • IUPAC name: 
    13-ethyl-11-methyl-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/C19H19N3O4/c1-4-22-16-15(17(23)21(3)19(22)25)13(11-7-5-10(2)6-8-11)14-12(20-16)9-26-18(14)24/h5-8,13,20H,4,9H2,1-3H3
  • InChiKey: 
    UVXLCDRWDGHQDE-UHFFFAOYSA-N

External links


137643820
CHEMBL4085767

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 3m

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 353.14 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 1.55
TPSA 78.95
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
0.3907 Lercanidipine DB00528
0.3849 5-(6-D-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid DB04266
0.3791 Manidipine DB09238
0.3785 Benidipine DB09231
0.3741 Alogliptin DB06203
0.3740 Mavacamten DB14921
0.3737 Barnidipine DB09227
0.3732 Niguldipine DB09239
0.3732 Dexniguldipine DB14068
0.3719 LY249543 DB04322
0.3719 Lometrexol DB12769
0.3677 Azelnidipine DB09230
0.3672 Cronidipine DB09233
0.3656 Nicardipine DB00622
0.3620 Trelagliptin DB15323