iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1209

Identifiers

  • Canonical SMILES: 
    OC(=O)c1ccc(cc1)-c1ccc(OCCc2cc(ccc2Cl)[C@@](O)(CCN2CCOCC2)c2ccc(Br)cc2)cc1
  • IUPAC name: 
    4-[4-[2-[5-[1-(4-bromophenyl)-1-hydroxy-3-morpholin-4-ylpropyl]-2-chlorophenyl]ethoxy]phenyl]benzoic acid
  • InChi: 
    InChI=1S/C34H33BrClNO5/c35-30-10-7-28(8-11-30)34(40,16-17-37-18-21-41-22-19-37)29-9-14-32(36)27(23-29)15-20-42-31-12-5-25(6-13-31)24-1-3-26(4-2-24)33(38)39/h1-14,23,40H,15-22H2,(H,38,39)/t34-/m1/s1
  • InChiKey: 
    BLSOYCQPNQMTPH-UUWRZZSWSA-N

External links


168317867
26363119

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. 27

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 649.12 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 4.61
TPSA 79.23
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 27 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.70
Ta Structure Name Drugbank ID
0.5145 Fesoterodine DB06702
0.5139 Esreboxetine DB12395
0.5139 Reboxetine DB00234
0.4930 Morclofone DB13558
0.4868 {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone DB07237
0.4765 Darifenacin DB00496
0.4684 Bedoradrine DB05590
0.4625 Empagliflozin DB09038
0.4603 Anidulafungin DB00362
0.4598 Dioxaphetyl butyrate DB01475
0.4595 3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHYL ESTER DB07639
0.4589 Ansofaxine DB15052
0.4578 (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol DB07258
0.4546 Cloperastine DB09002
0.4540 Ormeloxifene DB13310