iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2211

Identifiers

  • Canonical SMILES: 
    Cc1ccc(cc1)C1C2=C(COC2=O)Nc2c1c(=O)[nH]c(=O)n2CC(F)(F)F
  • IUPAC name: 
    8-(4-methylphenyl)-13-(2,2,2-trifluoroethyl)-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/c1-8-2-4-9(5-3-8)11-12-10(6-28-16(12)26)22-14-13(11)15(25)23-17(27)24(14)7-18(19,20)21/h2-5,11,22H,6-7H2,1H3,(H,23,25,27)
  • InChiKey: 
    JNPLKPXUKXLWKV-UHFFFAOYSA-N

External links


137639306
CHEMBL4072799

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 3j

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.80 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 1.93
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 3j BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRD4(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 6.80
28535045 Compound 3j BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 6.07
Ta Structure Name Drugbank ID
0.3936 Lercanidipine DB00528
0.3829 5-(6-D-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid DB04266
0.3814 Benidipine DB09231
0.3772 Manidipine DB09238
0.3767 Barnidipine DB09227
0.3763 Niguldipine DB09239
0.3763 Dexniguldipine DB14068
0.3750 LY249543 DB04322
0.3750 Lometrexol DB12769
0.3708 Azelnidipine DB09230
0.3701 Cronidipine DB09233
0.3640 Nicardipine DB00622
0.3633 Aranidipine DB09229
0.3607 Mavacamten DB14921
0.3574 (S)-2-Amino-3-(1,3,5,7-Pentahydro-2,4-Dioxo-Cyclopenta[E]Pyrimidin-1-Yl) Proionic Acid DB03240