iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1008

Identifiers

  • Canonical SMILES: 
    CN(C)CCC[C@](O)(c1ccccc1)c1cccc(OCCc2ccc(cc2)-c2ccc(cc2)C(O)=O)c1
  • IUPAC name: 
    4-[4-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethyl]phenyl]benzoic acid
  • InChi: 
    InChI=1S/C33H35NO4/c1-34(2)22-7-21-33(37,29-8-4-3-5-9-29)30-10-6-11-31(24-30)38-23-20-25-12-14-26(15-13-25)27-16-18-28(19-17-27)32(35)36/h3-6,8-19,24,37H,7,20-23H2,1-2H3,(H,35,36)/t33-/m0/s1
  • InChiKey: 
    GXMWGSRSTMANHE-XIFFEERXSA-N

External links


168318111
26364248

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. 16

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.34 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 16 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.34
Ta Structure Name Drugbank ID
0.5784 Fexofenadine DB00950
0.5763 Ansofaxine DB15052
0.5630 Tasimelteon DB09071
0.5608 Tramadol DB00193
0.5474 Adomeglivant DB11704
0.5408 Terfenadine DB00342
0.5377 Emixustat DB12608
0.5231 Meprotixol DB13822
0.5204 Diphenidol DB01231
0.5197 Darifenacin DB00496
0.5191 {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone DB07237
0.5185 CP-195543 DB13053
0.5147 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
0.5135 Dyclonine DB00645
0.5118 Etripamil DB12605