iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 951

Identifiers

  • Canonical SMILES: 
    CCC1=C(C(=O)N2CCC[C@@]12Cc1ccc(cc1)C#N)c1cc(Cl)cc(Cl)c1
  • IUPAC name: 
    4-[[6-(3,5-dichlorophenyl)-7-ethyl-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
  • InChi: 
    InChI=1S/C23H20Cl2N2O/c1-2-20-21(17-10-18(24)12-19(25)11-17)22(28)27-9-3-8-23(20,27)13-15-4-6-16(14-26)7-5-15/h4-7,10-12H,2-3,8-9,13H2,1H3/t23-/m1/s1
  • InChiKey: 
    GPJFJOUOSHSYHV-HSZRJFAPSA-N

External links


44432175
CHEMBL428898
23294396

External search

Bibliography (1)

Publication Name
Dodd DS, Sheriff S, Chang CJ, Stetsko DK, Phillips LM, Zhang Y, Launay M, Potin D, Vaccaro W, Poss MA, McKinnon M, Barrish JC, Suchard SJ, Murali Dhar TG. . Design of LFA-1 antagonists based on a 2,3-dihydro-1H-pyrrolizin-5(7aH)-one scaffold. Bioorganic & medicinal chemistry letters. 18

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.28 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 410.10 g/mol
HBA 3
HBD 0
HBA + HBD 3
AlogP 5.62
TPSA 44.10
RB 4
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 0 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
17291752 18 ITAL
P20701
Cellular assay hsb-2 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 7.28
Ta Structure Name Drugbank ID
0.8986 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile DB06972
0.5572 Arylacenamide DB05792
0.5172 Imrecoxib DB12354
0.4851 Pyrrobutamine DB13846
0.4675 (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE DB08244
0.4586 Cyclotheonamide A DB04269
0.4576 ACT-451840 DB13054
0.4452 SR 140333 DB05790
0.4354 Xaliproden DB06393
0.4351 Osanetant DB04872
0.4348 N-Caffeoyltyramine DB08754
0.4342 Paliroden DB05454
0.4311 BMS-955176 DB15193
0.4295 Setiptiline DB09304
0.4286 3-(1H-indol-3-yl)-4-(1-{2-[(2S)-1-methylpyrrolidinyl]ethyl}-1H-indol-3-yl)-1H-pyrrole-2,5-dione DB07456