iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1480

Identifiers

  • Canonical SMILES: 
    CC(C)(C)c1ccc(cc1)[C@](O)(CCN1CCCC1)c1ccc(Cl)c(CCOc2ccc(cc2)-c2ccc(cc2)C(O)=O)c1
  • IUPAC name: 
    4-[4-[2-[5-[1-(4-tert-butylphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropyl]-2-chlorophenyl]ethoxy]phenyl]benzoic acid
  • InChi: 
    InChI=1S/C38H42ClNO4/c1-37(2,3)31-12-14-32(15-13-31)38(43,21-24-40-22-4-5-23-40)33-16-19-35(39)30(26-33)20-25-44-34-17-10-28(11-18-34)27-6-8-29(9-7-27)36(41)42/h6-19,26,43H,4-5,20-25H2,1-3H3,(H,41,42)/t38-/m1/s1
  • InChiKey: 
    SKKNHOXGOILCBV-KXQOOQHDSA-N

External links


168317967
26363582

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. 29

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 611.28 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 5.84
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 29 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 7.40
Ta Structure Name Drugbank ID
0.5645 Fesoterodine DB06702
0.5414 Darifenacin DB00496
0.5040 Haloperidol DB00502
0.5000 Ansofaxine DB15052
0.5000 Desfesoterodine DB15578
0.5000 Dyclonine DB00645
0.4961 Penfluridol DB13791
0.4956 Halofantrine DB01218
0.4933 Adomeglivant DB11704
0.4921 Loperamide DB00836
0.4821 Clofedanol DB04837
0.4797 Empagliflozin DB09038
0.4758 4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERIDINE DB07859
0.4755 {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone DB07237
0.4750 (R)-Fluoxetine DB08472