iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 253

Identifiers

  • Canonical SMILES: 
    Clc1cc(Cl)cc(c1)N1C(=O)[C@@H]2C[C@@H](CN2C1=O)OCc1cccc(Br)c1
  • InChi: 
    InChI=1S/C19H15BrCl2N2O3/c20-12-3-1-2-11(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: 
    JZZJIKPLQRKHRV-IRXDYDNUSA-N

External links


69891675

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. 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.12 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 467.96 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 4.47
TPSA 49.85
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 7 ITAL
P20701
Cellular assay hsb-2 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.12
Ta Structure Name Drugbank ID
0.6534 BMS-564929 DB07286
0.6244 Eribaxaban DB06920
0.6168 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE DB08087
0.5148 Morpholine-4-Carboxylic Acid [1s-(2-Benzyloxy-1r-Cyano-Ethylcarbamoyl)-3-Methyl-Butyl]Amide DB03767
0.5144 METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE DB07328
0.5000 N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide DB08755
0.4915 BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE DB07219
0.4817 Reversin 121 DB14072
0.4696 N,N-[2,5-O-[Dibenzyl]-glucaryl]-DI-[isoleucyl-amido-methane] DB03908
0.4696 (2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO-2-HYDROXY-3-FURANYL)PENTANAMIDE DB07627
0.4670 Imidapril DB11783
0.4578 Degarelix DB06699
0.4560 4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYCLOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHENYLCARBAMOYL}-BUTYRIC ACID DB07882
0.4550 VTP-27999 DB12416
0.4546 N,N-[2,5-O-dibenzyl-glucaryl]-DI-[valinyl-aminomethanyl-pyridine] DB03803