iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2205

Identifiers

  • Canonical SMILES: 
    CCCn1c2NC3=C(C(c4ccccc4)c2c(=O)[nH]c1=O)C(=O)OC3
  • IUPAC name: 
    8-phenyl-13-propyl-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/c1-2-8-21-15-14(16(22)20-18(21)24)12(10-6-4-3-5-7-10)13-11(19-15)9-25-17(13)23/h3-7,12,19H,2,8-9H2,1H3,(H,20,22,24)
  • InChiKey: 
    JXTZQNJRSYNAJR-UHFFFAOYSA-N

External links


16258758
CHEMBL4088746

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 3d

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.92 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 339.12 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 1.34
TPSA 87.74
RB 3
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
28535045 Compound 3d BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRD4(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 5.92
28535045 Compound 3d BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 5.62
Ta Structure Name Drugbank ID
0.3885 Lercanidipine DB00528
0.3878 5-(6-D-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid DB04266
0.3768 Manidipine DB09238
0.3763 Benidipine DB09231
0.3715 Barnidipine DB09227
0.3710 Niguldipine DB09239
0.3710 Dexniguldipine DB14068
0.3697 LY249543 DB04322
0.3697 Lometrexol DB12769
0.3656 Mavacamten DB14921
0.3655 Azelnidipine DB09230
0.3633 Nicardipine DB00622
0.3616 (S)-2-Amino-3-(1,3,5,7-Pentahydro-2,4-Dioxo-Cyclopenta[E]Pyrimidin-1-Yl) Proionic Acid DB03240
0.3616 Alogliptin DB06203
0.3607 Cronidipine DB09233