iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1345

Identifiers

  • Canonical SMILES: 
    CC(C)(C)c1ccc(cc1)[C@](O)(CCN1CCOCC1)c1ccc(Cl)c(CCOc2ccc(cc2)-c2ccc(cc2)C(O)=O)c1
  • IUPAC name: 
    4-[4-[2-[5-[1-(4-tert-butylphenyl)-1-hydroxy-3-morpholin-4-ylpropyl]-2-chlorophenyl]ethoxy]phenyl]benzoic acid
  • InChi: 
    InChI=1S/C38H42ClNO5/c1-37(2,3)31-10-12-32(13-11-31)38(43,19-20-40-21-24-44-25-22-40)33-14-17-35(39)30(26-33)18-23-45-34-15-8-28(9-16-34)27-4-6-29(7-5-27)36(41)42/h4-17,26,43H,18-25H2,1-3H3,(H,41,42)/t38-/m1/s1
  • InChiKey: 
    DKTLTMZXRUAZAB-KXQOOQHDSA-N

External links


168317991
26363182

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. 28

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.96 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 627.28 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 5.36
TPSA 79.23
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 28 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.96
Ta Structure Name Drugbank ID
0.5420 Fesoterodine DB06702
0.5402 Esreboxetine DB12395
0.5402 Reboxetine DB00234
0.5074 Morclofone DB13558
0.5000 {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone DB07237
0.4895 Darifenacin DB00496
0.4846 Dioxaphetyl butyrate DB01475
0.4803 Bedoradrine DB05590
0.4800 Cloperastine DB09002
0.4740 Empagliflozin DB09038
0.4718 3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHYL ESTER DB07639
0.4714 Ansofaxine DB15052
0.4706 (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol DB07258
0.4700 Anidulafungin DB00362
0.4684 Adomeglivant DB11704