iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 115

Identifiers

  • Canonical SMILES: 
    CN(C)CCC[C@](O)(c1ccccc1)c1ccc(OCCc2cccc(c2)-c2ccc(cc2)C(O)=O)cc1
  • IUPAC name: 
    4-[3-[2-[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethyl]phenyl]benzoic acid
  • InChi: 
    InChI=1S/C33H35NO4/c1-34(2)22-7-21-33(37,29-10-4-3-5-11-29)30-16-18-31(19-17-30)38-23-20-25-8-6-9-28(24-25)26-12-14-27(15-13-26)32(35)36/h3-6,8-19,24,37H,7,20-23H2,1-2H3,(H,35,36)/t33-/m0/s1
  • InChiKey: 
    APSPXYQCUPNVKV-XIFFEERXSA-N

External links


52948158
26362657

External search

Bibliography (1)

Publication Name
Petros AM, Huth JR, Oost T, Park CM, Ding H, Wang X, Zhang H, Nimmer P, Mendoza R, Sun C, Mack J, Walter K, Dorwin S, Gramling E, Ladror U, Rosenberg SH, Elmore SW, Fesik SW, Hajduk PJ. . Discovery of a potent and selective Bcl-2 inhibitor using SAR by NMR. Bioorganic & medicinal chemistry letters. 20

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.10 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 509.26 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 3.80
TPSA 70.00
RB 12
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
20870405 20 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.10
Ta Structure Name Drugbank ID
0.6283 Ansofaxine DB15052
0.5810 Adapalene DB00210
0.5785 Darifenacin DB00496
0.5635 {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone DB07237
0.5588 Fexofenadine DB00950
0.5517 Fesoterodine DB06702
0.5514 Dyclonine DB00645
0.5385 Lifibrol DB12448
0.5328 Adomeglivant DB11704
0.5238 Ormeloxifene DB13310
0.5224 2-[2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl]-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid DB04405
0.5204 Terfenadine DB00342
0.5155 Diphenidol DB01231
0.5154 Trifarotene DB12808
0.5140 (2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid DB08121