iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 50

Identifiers

  • Canonical SMILES: 
    CN(C)CCC[C@](O)(c1ccccc1)c1cccc(OCc2cccc(c2)-c2ccc(cc2)C(O)=O)c1
  • IUPAC name: 
    4-[3-[[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid
  • InChi: 
    InChI=1S/C32H33NO4/c1-33(2)20-8-19-32(36,28-11-4-3-5-12-28)29-13-7-14-30(22-29)37-23-24-9-6-10-27(21-24)25-15-17-26(18-16-25)31(34)35/h3-7,9-18,21-22,36H,8,19-20,23H2,1-2H3,(H,34,35)/t32-/m0/s1
  • InChiKey: 
    ZEADEHHKYWFCSR-YTTGMZPUSA-N

External links


52943275
26361830

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. 14

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 4.70 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 14 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.70
Ta Structure Name Drugbank ID
0.5882 Ansofaxine DB15052
0.5726 Etripamil DB12605
0.5693 Adomeglivant DB11704
0.5556 Estradiol benzoate DB13953
0.5500 Bitolterol DB00901
0.5454 Tramadol DB00193
0.5276 Cannabinol DB14737
0.5242 Mebeverine DB12554
0.5200 Cannabivarin DB14736
0.5159 KH064 DB04287
0.5135 Umeclidinium DB09076
0.5113 Meprotixol DB13822
0.5098 Terfenadine DB00342
0.5086 Ebastine DB11742
0.5072 CP-195543 DB13053