iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 442

Identifiers

  • Canonical SMILES: 
    CCOc1ccc(cc1C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1)c1ccc(Cl)cc1)S(=O)(=O)N(CCOC)CCOC
  • IUPAC name: 
    3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-bis(2-methoxyethyl)benzenesulfonamide
  • InChi: 
    InChI=1S/C34H39Cl2N5O7S/c1-4-48-29-14-13-27(49(44,45)40(17-19-46-2)18-20-47-3)21-28(29)33-38-31(23-5-9-25(35)10-6-23)32(24-7-11-26(36)12-8-24)41(33)34(43)39-16-15-37-30(42)22-39/h5-14,21,31-32H,4,15-20,22H2,1-3H3,(H,37,42)/t31-,32+/m0/s1
  • InChiKey: 
    ANVDFQPCYDUQBK-AJQTZOPKSA-N

External links


168318213

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. 105

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.24 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 731.19 g/mol
HBA 12
HBD 1
HBA + HBD 13
AlogP 3.87
TPSA 130.08
RB 12
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 105 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.24
Ta Structure Name Drugbank ID
0.7261 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.7103 RO-5045337 DB14793
0.6720 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.4286 [N-[N-(4-Methoxy-2,3,6-trimethylphenylsulfonyl)-L-aspartyl]-D-(4-amidino-phenylalanyl)]-piperidine DB03081
0.4130 Tenapanor DB11761
0.4039 Nalpha-(2-Naphthylsulfonylglycyl)-3-Amidino-D,L-Phenylalanine-Isopropylester DB01737
0.3943 PCO-371 DB14946
0.3874 N-[2-Hydroxy-2-(8-Isopropyl-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-11-Yl)-Ethyl]-N-(3-Methyl-Butyl)-Benzenesulfonamide,Inhibitor 3 DB03768
0.3814 Relcovaptan DB13929
0.3750 2-(11-{2-[Benzenesulfonyl-(3-Methyl-Butyl)-Amino]-1-Hydroxy-Ethyl}-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-8-Yl)-Acetamide, Inhibitor 2 DB02411
0.3746 OXIMINOARYLSULFONAMIDE DB04748
0.3736 Glyburide DB01016
0.3732 WX-UK1 DB05476
0.3721 Nelivaptan DB12643
0.3718 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid DB03207