iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 877

Identifiers

  • Canonical SMILES: 
    CN(C)CCC[C@](O)(c1ccccc1)c1ccc(OCCOc2ccc(cc2)-c2ccc(cc2)C(O)=O)cc1
  • IUPAC name: 
    4-[4-[2-[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethoxy]phenyl]benzoic acid
  • InChi: 
    InChI=1S/C33H35NO5/c1-34(2)22-6-21-33(37,28-7-4-3-5-8-28)29-15-19-31(20-16-29)39-24-23-38-30-17-13-26(14-18-30)25-9-11-27(12-10-25)32(35)36/h3-5,7-20,37H,6,21-24H2,1-2H3,(H,35,36)/t33-/m0/s1
  • InChiKey: 
    NYJJMCPHLCWNLP-XIFFEERXSA-N

External links


168318040
26364071

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. 23

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 525.25 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 3.43
TPSA 79.23
RB 13
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 23 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.00
Ta Structure Name Drugbank ID
0.6126 Ansofaxine DB15052
0.5979 Lifibrol DB12448
0.5547 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
0.5484 Terfenadine DB00342
0.5481 Adapalene DB00210
0.5481 Dyclonine DB00645
0.5435 Diphenidol DB01231
0.5400 Clinofibrate DB09006
0.5400 Fexofenadine DB00950
0.5368 Chlorotoxin I-131 DB05462
0.5360 {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone DB07237
0.5360 Trifarotene DB12808
0.5298 Adomeglivant DB11704
0.5217 Fesoterodine DB06702
0.5210 KH064 DB04287