iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 287

Identifiers

  • Canonical SMILES: 
    CCOc1cc(NC(=O)C(C)(C)C)ccc1C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
  • IUPAC name: 
    N-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-ethoxyphenyl]-2,2-dimethylpropanamide
  • InChi: 
    InChI=1S/C33H35Cl2N5O4/c1-5-44-26-18-24(37-31(42)33(2,3)4)14-15-25(26)30-38-28(20-6-10-22(34)11-7-20)29(21-8-12-23(35)13-9-21)40(30)32(43)39-17-16-36-27(41)19-39/h6-15,18,28-29H,5,16-17,19H2,1-4H3,(H,36,41)(H,37,42)/t28-,29+/m0/s1
  • InChiKey: 
    DTPBPJCWDDNTPF-URLMMPGGSA-N

External links


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External search

Bibliography (1)

Publication Name
Nader Fotouhi, Gregory Jay Haley, Klaus B. Simonsen, Binh Thanh Vu, Stephen Evan Webber, F.Hoffmann-La Roche Ag. . Cis-2,4,5-triaryl-imidazolines and their use as anti-cancer medicaments None. 277

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.80 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 635.21 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP 5.95
TPSA 103.34
RB 7
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2006097261 277 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.80
Ta Structure Name Drugbank ID
0.8102 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.7652 RO-5045337 DB14793
0.7313 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.4379 PCO-371 DB14946
0.4178 Bentiromide DB00522
0.4032 N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide DB08499
0.3987 Copanlisib DB12483
0.3979 Tarazepide DB06435
0.3897 Olcegepant DB04869
0.3889 Delparantag DB12955
0.3871 Fedovapagon DB11734
0.3860 (3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime DB08011
0.3849 OPC-14523 DB05422
0.3816 PRI-724 DB15034
0.3773 (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE DB08674