iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 847

Identifiers

  • Canonical SMILES: 
    CN(C)CCC[C@](O)(c1ccccc1)c1cccc(OCCc2cccc(c2)-c2ccc(cc2)C(O)=O)c1
  • IUPAC name: 
    4-[3-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethyl]phenyl]benzoic acid
  • InChi: 
    InChI=1S/C33H35NO4/c1-34(2)21-8-20-33(37,29-11-4-3-5-12-29)30-13-7-14-31(24-30)38-22-19-25-9-6-10-28(23-25)26-15-17-27(18-16-26)32(35)36/h3-7,9-18,23-24,37H,8,19-22H2,1-2H3,(H,35,36)/t33-/m0/s1
  • InChiKey: 
    WFNGHARBPPOEQT-XIFFEERXSA-N

External links


168318056
26362175

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. 13

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.30 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 13 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.30
Ta Structure Name Drugbank ID
0.5574 Ansofaxine DB15052
0.5447 Tasimelteon DB09071
0.5421 Fexofenadine DB00950
0.5405 Tramadol DB00193
0.5319 Adomeglivant DB11704
0.5271 Darifenacin DB00496
0.5256 CP-195543 DB13053
0.5221 Adapalene DB00210
0.5191 Ramelteon DB00980
0.5182 Emixustat DB12608
0.5149 {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone DB07237
0.5077 Etripamil DB12605
0.5075 Meprotixol DB13822
0.5048 Terfenadine DB00342
0.5000 Fesoterodine DB06702