iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 574

Identifiers

  • Canonical SMILES: 
    Clc1cc(Cl)cc(c1)N1C(=O)[C@@H]2C[C@@H](CN2C1=O)SCc1ccc(Br)cc1
  • InChi: 
    InChI=1S/C19H15BrCl2N2O2S/c20-12-3-1-11(2-4-12)10-27-16-8-17-18(25)24(19(26)23(17)9-16)15-6-13(21)5-14(22)7-15/h1-7,16-17H,8-10H2/t16-,17-/m0/s1
  • InChiKey: 
    RJWFVUIMPUXLTQ-IRXDYDNUSA-N

External links


168318140

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. 11

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.54 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 483.94 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 5.18
TPSA 40.62
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 11 ITAL
P20701
Cellular assay hsb-2 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.54
Ta Structure Name Drugbank ID
0.5489 BMS-564929 DB07286
0.5172 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE DB08087
0.5029 Biotinyl P-Nitroaniline DB03549
0.4826 S-benzylglutathione DB03602
0.4798 L-gamma-glutamyl-S-(naphthalen-1-ylmethyl)-L-cysteinylglycine DB03885
0.4757 S-(4-nitrobenzyl)glutathione DB03686
0.4602 N-(Sulfanylacetyl)Tyrosylprolylmethioninamide DB01883
0.4586 S-(3-Iodobenzyl)glutathione DB04341
0.4571 Trimethaphan DB01116
0.4560 gamma-Glutamyl[S-(2-iodobenzyl)cysteinyl]glycine DB03597
0.4497 CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE DB07569
0.4489 N-(4-Aminobutanoyl)-S-(4-methoxybenzyl)-L-cysteinylglycine DB02943
0.4480 GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE DB07813
0.4470 Eribaxaban DB06920
0.4463 METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE DB07328