iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 567

Identifiers

  • Canonical SMILES: 
    CN(C)CCC[C@](O)(c1ccccc1)c1ccc(OCCc2ccc(cc2)-c2ccc(cc2)C(O)=O)cc1
  • IUPAC name: 
    4-[4-[2-[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethyl]phenyl]benzoic acid
  • InChi: 
    InChI=1S/C33H35NO4/c1-34(2)23-6-22-33(37,29-7-4-3-5-8-29)30-17-19-31(20-18-30)38-24-21-25-9-11-26(12-10-25)27-13-15-28(16-14-27)32(35)36/h3-5,7-20,37H,6,21-24H2,1-2H3,(H,35,36)/t33-/m0/s1
  • InChiKey: 
    IBFCGGCXMALXFO-XIFFEERXSA-N

External links


168318168
26362484

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. 22

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 4.92 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 22 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.92
Ta Structure Name Drugbank ID
0.6514 Ansofaxine DB15052
0.5979 Fexofenadine DB00950
0.5758 Lifibrol DB12448
0.5728 Dyclonine DB00645
0.5714 Darifenacin DB00496
0.5691 {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone DB07237
0.5591 Terfenadine DB00342
0.5504 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
0.5489 Adomeglivant DB11704
0.5439 Fesoterodine DB06702
0.5429 Adapalene DB00210
0.5376 Diphenidol DB01231
0.5340 (2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid DB08121
0.5312 Chlorotoxin I-131 DB05462
0.5294 Venlafaxine DB00285