iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 861

Identifiers

  • Canonical SMILES: 
    CN(C)CCC[C@](O)(c1ccccc1)c1cccc(CCOc2ccc(cc2)-c2ccc(cc2)C(O)=O)c1
  • IUPAC name: 
    4-[4-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenyl]ethoxy]phenyl]benzoic acid
  • InChi: 
    InChI=1S/C33H35NO4/c1-34(2)22-7-21-33(37,29-9-4-3-5-10-29)30-11-6-8-25(24-30)20-23-38-31-18-16-27(17-19-31)26-12-14-28(15-13-26)32(35)36/h3-6,8-19,24,37H,7,20-23H2,1-2H3,(H,35,36)/t33-/m0/s1
  • InChiKey: 
    LZQAWDUSDZHIAS-XIFFEERXSA-N

External links


168318054
26363799

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. 17

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.47 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 17 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.47
Ta Structure Name Drugbank ID
0.6140 Ansofaxine DB15052
0.5917 Darifenacin DB00496
0.5652 Fesoterodine DB06702
0.5588 Fexofenadine DB00950
0.5514 Adapalene DB00210
0.5441 Adomeglivant DB11704
0.5429 (2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid DB08121
0.5391 {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone DB07237
0.5385 Lifibrol DB12448
0.5370 Dyclonine DB00645
0.5338 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
0.5128 LY-2300559 DB13016
0.5079 Etripamil DB12605