iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1062

Identifiers

  • Canonical SMILES: 
    OC[C@H]1[C@@H]2Cn3c(cccc3=O)[C@@H]2N(Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C(=O)N1CCC(CC1)c1ccc(F)cc1
  • IUPAC name: 
    (2S,3S,3aR,9bR)-2-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-(hydroxymethyl)-1-[(4-phenoxyphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
  • InChi: 
    InChI=1S/C36H36FN3O4/c37-27-13-11-25(12-14-27)26-17-19-38(20-18-26)36(43)35-31(23-41)30-22-39-32(7-4-8-33(39)42)34(30)40(35)21-24-9-15-29(16-10-24)44-28-5-2-1-3-6-28/h1-16,26,30-31,34-35,41H,17-23H2/t30-,31-,34+,35-/m0/s1
  • InChiKey: 
    URAINBKGINHDBE-VHKMVJEQSA-N

External links


44574957
CHEMBL501793
24711897

External search

Bibliography (1)

Publication Name
Marcaurelle LA, Johannes C, Yohannes D, Tillotson BP, Mann D. . Diversity-oriented synthesis of a cytisine-inspired pyridone library leading to the discovery of novel inhibitors of Bcl-2. Bioorganic & medicinal chemistry letters. 14h

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.17 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 593.27 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 4.00
TPSA 73.32
RB 7
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
19329314 14h BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.17
Ta Structure Name Drugbank ID
0.5254 Saquinavir DB01232
0.5211 CP-320626 DB03383
0.5160 Telinavir DB12178
0.4868 Pibrentasvir DB13878
0.4800 Cytisine DB09028
0.4762 Ispinesib DB06188
0.4758 Aminocandin DB05128
0.4714 N-[2-hydroxy-1-indanyl]-5-[(2-tertiarybutylaminocarbonyl)-4(benzo[1,3]dioxol-5-ylmethyl)-piperazino]-4-hydroxy-2-(1-phenylethyl)-pentanamide DB01721
0.4667 Virginiamycin S1 DB04805
0.4664 Indinavir DB00224
0.4633 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.4628 Metoserpate DB11530
0.4606 Vinburnine DB13793
0.4583 Telcagepant DB12228
0.4552 Gepotidacin DB12134