iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 74

Identifiers

  • Canonical SMILES: 
    CN(C)CCC[C@](O)(c1ccccc1)c1cccc(OCc2ccc(cc2)-c2ccc(cc2)C(O)=O)c1
  • IUPAC name: 
    4-[4-[[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid
  • InChi: 
    InChI=1S/C32H33NO4/c1-33(2)21-7-20-32(36,28-8-4-3-5-9-28)29-10-6-11-30(22-29)37-23-24-12-14-25(15-13-24)26-16-18-27(19-17-26)31(34)35/h3-6,8-19,22,36H,7,20-21,23H2,1-2H3,(H,34,35)/t32-/m0/s1
  • InChiKey: 
    NHAWCIYWXIMWEF-YTTGMZPUSA-N

External links


52940882
26363289

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. 15

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.28 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 15 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.28
Ta Structure Name Drugbank ID
0.6195 Ansofaxine DB15052
0.5856 Estradiol benzoate DB13953
0.5833 Adomeglivant DB11704
0.5790 Bitolterol DB00901
0.5769 Tramadol DB00193
0.5620 Etripamil DB12605
0.5508 Mebeverine DB12554
0.5417 KH064 DB04287
0.5417 Terfenadine DB00342
0.5368 Diphenidol DB01231
0.5364 Ebastine DB11742
0.5354 Meprotixol DB13822
0.5340 Fexofenadine DB00950
0.5283 Umeclidinium DB09076
0.5238 Emixustat DB12608