iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2209

Identifiers

  • Canonical SMILES: 
    CCn1c2NC3=C(C(c4ccc(cc4)C(F)(F)F)c2c(=O)[nH]c1=O)C(=O)OC3
  • IUPAC name: 
    13-ethyl-8-[4-(trifluoromethyl)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/C18H14F3N3O4/c1-2-24-14-13(15(25)23-17(24)27)11(12-10(22-14)7-28-16(12)26)8-3-5-9(6-4-8)18(19,20)21/h3-6,11,22H,2,7H2,1H3,(H,23,25,27)
  • InChiKey: 
    GSQMKFKPHLJZSN-UHFFFAOYSA-N

External links


137655200
CHEMBL4094424

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 3h

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.82 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 393.09 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 1.69
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 3h BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRD4(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 5.82
28535045 Compound 3h BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 5.43
Ta Structure Name Drugbank ID
0.3901 Lercanidipine DB00528
0.3895 5-(6-D-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid DB04266
0.3780 Benidipine DB09231
0.3763 LY249543 DB04322
0.3763 Lometrexol DB12769
0.3737 Manidipine DB09238
0.3733 Barnidipine DB09227
0.3728 Niguldipine DB09239
0.3728 Dexniguldipine DB14068
0.3674 Azelnidipine DB09230
0.3669 Cronidipine DB09233
0.3621 Mavacamten DB14921
0.3604 Nicardipine DB00622
0.3600 IQP-0528 DB14888
0.3587 (S)-2-Amino-3-(1,3,5,7-Pentahydro-2,4-Dioxo-Cyclopenta[E]Pyrimidin-1-Yl) Proionic Acid DB03240