iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1087

Identifiers

  • Canonical SMILES: 
    CN(Cc1ccc(Br)cc1)[C@H]1C[C@@H]2N(C1)C(=O)N(C2=O)c1cc(Cl)cc(Cl)c1
  • InChi: 
    InChI=1S/C20H18BrCl2N3O2/c1-24(10-12-2-4-13(21)5-3-12)17-9-18-19(27)26(20(28)25(18)11-17)16-7-14(22)6-15(23)8-16/h2-8,17-18H,9-11H2,1H3/t17-,18-/m0/s1
  • InChiKey: 
    GGBKEABHLBXJJE-ROUUACIJSA-N

External links


168317908

External search

Bibliography (1)

Publication Name
Potin D, Launay M, Nicolai E, Fabreguette M, Malabre P, Caussade F, Besse D, Skala S, Stetsko DK, Todderud G, Beno BR, Cheney DL, Chang CJ, Sheriff S, Hollenbaugh DL, Barrish JC, Iwanowicz EJ, Suchard SJ, Dhar TG. . De novo design, synthesis, and in vitro activity of LFA-1 antagonists based on a bicyclic[5.5]hydantoin scaffold. Bioorganic & medicinal chemistry letters. 16

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.76 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 481.00 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 4.54
TPSA 43.86
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
15686933 16 ITAL
P20701
Cellular assay hsb-2 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.76
Ta Structure Name Drugbank ID
0.6012 BMS-564929 DB07286
0.5722 Olcegepant DB04869
0.5696 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE DB08087
0.5454 Degarelix DB06699
0.5422 Mosapramine DB13676
0.5385 METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE DB07328
0.5225 Fedovapagon DB11734
0.5221 GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE DB07813
0.5143 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide DB06878
0.5143 D-leucyl-N-(3-chlorobenzyl)-L-prolinamide DB06911
0.5127 Eribaxaban DB06920
0.5127 Fluspirilene DB04842
0.5115 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE DB07974
0.5059 Ombitasvir DB09296
0.5034 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07090