iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1017

Identifiers

  • Canonical SMILES: 
    CCOc1cc(Cl)c(cc1C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C#N
  • InChi: 
    InChI=1S/C29H24Cl3N5O3/c1-2-40-24-14-23(32)19(15-33)13-22(24)28-35-26(17-3-7-20(30)8-4-17)27(18-5-9-21(31)10-6-18)37(28)29(39)36-12-11-34-25(38)16-36/h3-10,13-14,26-27H,2,11-12,16H2,1H3,(H,34,38)/t26-,27+/m0/s1
  • InChiKey: 
    IGOYKAALBNCUSJ-RRPNLBNLSA-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. 234

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.82 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 595.09 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 5.37
TPSA 98.03
RB 5
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 234 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.82
Ta Structure Name Drugbank ID
0.8469 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.7743 RO-5045337 DB14793
0.7557 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3874 Idanpramine DB13276
0.3826 PCO-371 DB14946
0.3786 PRI-724 DB15034
0.3774 Ganirelix DB06785
0.3750 Sorbinil DB02712
0.3691 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874
0.3682 I-Coeleneterazine DB04146
0.3642 N-Coeleneterazine DB04118
0.3639 Copanlisib DB12483
0.3621 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE DB07117
0.3597 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) DB04606
0.3597 Metralindole DB09306