iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 935

Identifiers

  • Canonical SMILES: 
    CN(C)CCC[C@](O)(c1ccccc1)c1cccc(OCCOc2ccc(cc2)-c2ccc(cc2)C(O)=O)c1
  • IUPAC name: 
    4-[4-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethoxy]phenyl]benzoic acid
  • InChi: 
    InChI=1S/C33H35NO5/c1-34(2)21-7-20-33(37,28-8-4-3-5-9-28)29-10-6-11-31(24-29)39-23-22-38-30-18-16-26(17-19-30)25-12-14-27(15-13-25)32(35)36/h3-6,8-19,24,37H,7,20-23H2,1-2H3,(H,35,36)/t33-/m0/s1
  • InChiKey: 
    ITGAKBXCTVHMME-XIFFEERXSA-N

External links


168318019
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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. 18

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 525.25 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 3.43
TPSA 79.23
RB 13
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 18 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.00
Ta Structure Name Drugbank ID
0.5583 Ansofaxine DB15052
0.5556 Tramadol DB00193
0.5435 Adomeglivant DB11704
0.5377 Lifibrol DB12448
0.5333 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
0.5318 Etripamil DB12605
0.5294 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID DB07034
0.5254 Estradiol benzoate DB13953
0.5207 Bitolterol DB00901
0.5203 Mebeverine DB12554
0.5200 Terfenadine DB00342
0.5191 Meprotixol DB13822
0.5152 Diphenidol DB01231
0.5140 Fexofenadine DB00950
0.5124 ORG-25935 DB12220