iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1335

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@H]([C@@H](N1C(=O)N1CCN(CC1)S(=O)(=O)C(C)C)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(F)(F)F
  • IUPAC name: 
    [4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone
  • InChi: 
    InChI=1S/C32H33Cl2F3N4O4S/c1-4-45-27-19-23(32(35,36)37)9-14-26(27)30-38-28(21-5-10-24(33)11-6-21)29(22-7-12-25(34)13-8-22)41(30)31(42)39-15-17-40(18-16-39)46(43,44)20(2)3/h5-14,19-20,28-29H,4,15-18H2,1-3H3/t28-,29-/m0/s1
  • InChiKey: 
    XUMOWPYPPBBYGC-VMPREFPWSA-N

External links


168317995
9402852

External search

Bibliography (1)

Publication Name
Gregory Jay Haley, Norman Kong, Emily Aijun Liu, Klaus B. Simonsen, Binh Thanh Vu, Stephen Evan Webber, F. Hoffmann-La Roche Ag. . Cis-2,4,5-triaryl-imidazolines None. 6

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 696.16 g/mol
HBA 8
HBD 0
HBA + HBD 8
AlogP 6.72
TPSA 82.52
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
WO2005003097 6 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.00
Ta Structure Name Drugbank ID
0.8371 RO-5045337 DB14793
0.8102 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.7237 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.4184 PCO-371 DB14946
0.4133 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) DB04606
0.3838 [N-[N-(4-Methoxy-2,3,6-trimethylphenylsulfonyl)-L-aspartyl]-D-(4-amidino-phenylalanyl)]-piperidine DB03081
0.3750 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE) DB04758
0.3669 Copanlisib DB12483
0.3569 3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-BENZOIC ACID DB04593
0.3514 Timcodar DB12761
0.3512 WX-UK1 DB05476
0.3506 Glyburide DB01016
0.3498 N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)-4-Acetyl-Piperazine DB04125
0.3457 I-Coeleneterazine DB04146
0.3444 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874