iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 699

Identifiers

  • Canonical SMILES: 
    C[C@@](O)(c1ccc(Cl)cc1)c1ccc(Cl)c(CCOc2ccc(cc2)-c2ccc(cc2)C(O)=O)c1
  • IUPAC name: 
    4-[4-[2-[2-chloro-5-[1-(4-chlorophenyl)-1-hydroxyethyl]phenyl]ethoxy]phenyl]benzoic acid
  • InChi: 
    InChI=1S/C29H24Cl2O4/c1-29(34,23-8-11-25(30)12-9-23)24-10-15-27(31)22(18-24)16-17-35-26-13-6-20(7-14-26)19-2-4-21(5-3-19)28(32)33/h2-15,18,34H,16-17H2,1H3,(H,32,33)/t29-/m1/s1
  • InChiKey: 
    SNNAEGQGFRLGPM-GDLZYMKVSA-N

External links


168318133
26361840

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. 26

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.34 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 506.11 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 7.50
TPSA 66.76
RB 8
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 26 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.34
Ta Structure Name Drugbank ID
0.5790 Fenofibric acid DB13873
0.5700 Fenofibrate DB01039
0.5098 (2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid DB08121
0.5091 4-CHLORO-3',3''-DIBROMOPHENOL-1,8-NAPHTHALEIN DB04696
0.5089 LY-2300559 DB13016
0.5050 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID DB07047
0.5040 Dapagliflozin DB06292
0.5038 Empagliflozin DB09038
0.4961 Bexagliflozin DB12236
0.4950 (3-Chloro-4-Propoxy-Phenyl)-Acetic Acid DB02773
0.4906 Adapalene DB00210
0.4904 (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid DB08760
0.4757 Lifibrol DB12448
0.4688 Carisbamate DB12338
0.4519 Alclofenac DB13167