iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2018

Identifiers

  • Common name: RO-2443
  • Canonical SMILES: 
    Cc1c(Cl)ccc2c(C=C3NC(=O)N(Cc4ccc(F)c(F)c4)C3=O)c[nH]c12
  • IUPAC name: 
    5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-[(3,4-difluorophenyl)methyl]imidazolidine-2,4-dione
  • InChi: 
    InChI=1S/C20H14ClF2N3O2/c1-10-14(21)4-3-13-12(8-24-18(10)13)7-17-19(27)26(20(28)25-17)9-11-2-5-15(22)16(23)6-11/h2-8,24H,9H2,1H3,(H,25,28)
  • InChiKey: 
    OEXMEVPQEPHTAQ-UHFFFAOYSA-N

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Bibliography (1)

Publication Name
Graves B., Thompson T., Xia M., Janson C., Lukacs C., Deo D., Di Lello P., Fry D., Garvie C., Huang K.-S., Gao L., Tovar C., Lovey A., Wanner J., Vassilev L. T.. . Activation of the p53 pathway by small-molecule-induced MDM2 and MDMX dimerization Proceedings of the National Academy of Sciences. RO-2443

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
3 0 0 0

Targets

PPI family Best activity Diseases MMoA
MDM2-like dimer 7.48 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 401.07 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 4.13
TPSA 65.20
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 3 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1073/pnas.1203789109 RO-2443 MDM4
O15151
Biochemical assay Trp fluorescence quenching MDM2 pIC50 (half maximal inhibitory concentration, -log10) 7.48
10.1073/pnas.1203789109 RO-2443 MDM4
O15151
Biochemical assay Trp fluorescence quenching MDMX pIC50 (half maximal inhibitory concentration, -log10) 7.39
10.1073/pnas.1203789109 RO-2443 MDM4
O15151
Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 7.11
Ta Structure Name Drugbank ID
0.4632 LY-2090314 DB11913
0.4624 Tucidinostat DB06334
0.4604 Talmapimod DB05412
0.4583 3-(6-Aminopyridin-3-Yl)-N-Methyl-N-[(1-Methyl-1h-Indol-2-Yl)Methyl]Acrylamide DB01865
0.4480 Enzastaurin DB06486
0.4333 Daporinad DB12731
0.4319 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE DB08063
0.4236 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE DB07457
0.4236 Bisindolylmaleimide VIII DB01946
0.4231 3-(1H-indol-3-yl)-4-(1-{2-[(2S)-1-methylpyrrolidinyl]ethyl}-1H-indol-3-yl)-1H-pyrrole-2,5-dione DB07456
0.4231 3-(1H-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-indol-3-yl}-1H-pyrrole-2,5-dione DB07458
0.4226 SU-11652 DB08009
0.4208 Sotrastaurin DB12369
0.4203 ACT-451840 DB13054
0.4195 Bisindolylmaleimide I DB03777