iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 61

Identifiers

  • Canonical SMILES: 
    CN(C)CCC[C@](O)(c1ccccc1)c1ccc(OCc2cccc(c2)-c2ccc(cc2)C(O)=O)cc1
  • IUPAC name: 
    4-[3-[[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid
  • InChi: 
    InChI=1S/C32H33NO4/c1-33(2)21-7-20-32(36,28-10-4-3-5-11-28)29-16-18-30(19-17-29)37-23-24-8-6-9-27(22-24)25-12-14-26(15-13-25)31(34)35/h3-6,8-19,22,36H,7,20-21,23H2,1-2H3,(H,34,35)/t32-/m0/s1
  • InChiKey: 
    WHAPPDCEEYUSOQ-YTTGMZPUSA-N

External links


168318290
26362571

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. 19

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.24 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 495.24 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 3.51
TPSA 70.00
RB 11
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 19 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.24
Ta Structure Name Drugbank ID
0.6636 Ansofaxine DB15052
0.5714 Adomeglivant DB11704
0.5678 KH064 DB04287
0.5620 Etripamil DB12605
0.5575 LY-2300559 DB13016
0.5566 Adapalene DB00210
0.5431 Fesoterodine DB06702
0.5378 Mebeverine DB12554
0.5312 {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone DB07237
0.5304 Estradiol benzoate DB13953
0.5283 Umeclidinium DB09076
0.5278 Dyclonine DB00645
0.5263 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
0.5258 Terfenadine DB00342
0.5254 Bitolterol DB00901