iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 318

Identifiers

  • Canonical SMILES: 
    CN1C(=O)N(C(=O)[C@@]1(C)Cc1ccc(Br)cc1)c1cc(Cl)cc(Cl)c1
  • IUPAC name: 
    (5R)-5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-1,5-dimethylimidazolidine-2,4-dione
  • InChi: 
    InChI=1S/C18H15BrCl2N2O2/c1-18(10-11-3-5-12(19)6-4-11)16(24)23(17(25)22(18)2)15-8-13(20)7-14(21)9-15/h3-9H,10H2,1-2H3/t18-/m1/s1
  • InChiKey: 
    FJNJHZQMQRVZEE-GOSISDBHSA-N

External links


9803375
CHEMBL367808
7979135

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. 377

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.59 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 439.97 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 5.29
TPSA 40.62
RB 3
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 377 ITAL
P20701
Cellular assay hsb-2 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 7.59
Ta Structure Name Drugbank ID
0.5625 BMS-564929 DB07286
0.5338 Bentiromide DB00522
0.5267 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE DB08087
0.5213 Olcegepant DB04869
0.5185 Degarelix DB06699
0.5147 3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone DB02058
0.5000 [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE DB08422
0.5000 Nilutamide DB00665
0.4934 Diamino-N-[(4S)-5-anilino-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxopentyl]methaniminium DB02747
0.4906 Mosapramine DB13676
0.4882 GLPG-0492 DB12461
0.4867 HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE DB07434
0.4865 Fluspirilene DB04842
0.4846 Mephenytoin DB00532
0.4767 CP-320626 DB03383