iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2019

Identifiers

  • Common name: RO-5963
  • Canonical SMILES: 
    Cc1c(Cl)ccc2c(C=C3NC(=O)N(C(C(=O)NC(CO)CO)c4ccc(F)c(F)c4)C3=O)c[nH]c12
  • IUPAC name: 
    2-{4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl}-2-(3,4-difluorophenyl)-N-(1,3-dihydroxypropan-2-yl)acetamide
  • InChi: 
    InChI=1S/C24H21ClF2N4O5/c1-11-16(25)4-3-15-13(8-28-20(11)15)7-19-23(35)31(24(36)30-19)21(22(34)29-14(9-32)10-33)12-2-5-17(26)18(27)6-12/h2-8,14,21,28,32-33H,9-10H2,1H3,(H,29,34)(H,30,36)
  • InChiKey: 
    ZFYQBPVMECJUBO-UHFFFAOYSA-N

External links


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External search

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-5963

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
MDM2-like dimer 7.76 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 518.12 g/mol
HBA 9
HBD 5
HBA + HBD 14
AlogP 1.91
TPSA 134.76
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1073/pnas.1203789109 RO-5963 MDM4
O15151
Biochemical assay Trp fluorescence quenching MDM2 pIC50 (half maximal inhibitory concentration, -log10) 7.76
10.1073/pnas.1203789109 RO-5963 MDM4
O15151
Biochemical assay Trp fluorescence quenching MDMX pIC50 (half maximal inhibitory concentration, -log10) 7.61
Ta Structure Name Drugbank ID
0.5087 LY-2090314 DB11913
0.4732 Talmapimod DB05412
0.4706 3-[3-(2,3-Dihydroxy-Propylamino)-Phenyl]-4-(5-Fluoro-1-Methyl-1h-Indol-3-Yl)-Pyrrole-2,5-Dione DB01772
0.4669 Enzastaurin DB06486
0.4592 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE DB08063
0.4538 2-[4-[(Z)-2-Acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]prop-1-enyl]-2-formylphenyl]acetic acid DB03104
0.4522 Vorolanib DB15247
0.4464 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE DB07457
0.4464 Bisindolylmaleimide VIII DB01946
0.4462 Sotrastaurin DB12369
0.4454 3-(1H-indol-3-yl)-4-(1-{2-[(2S)-1-methylpyrrolidinyl]ethyl}-1H-indol-3-yl)-1H-pyrrole-2,5-dione DB07456
0.4454 3-(1H-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-indol-3-yl}-1H-pyrrole-2,5-dione DB07458
0.4430 ACT-451840 DB13054
0.4426 MKC-1 DB05608
0.4425 Bisindolylmaleimide I DB03777