iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1150

Identifiers

  • Canonical SMILES: 
    CCCN1C(=O)c2ccccc2[C@]1(OCc1cc(OC)c(O)c(OC)c1)c1ccc(Cl)cc1
  • IUPAC name: 
    3-(4-chlorophenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-2-propylisoindol-1-one
  • InChi: 
    InChI=1S/C26H26ClNO5/c1-4-13-28-25(30)20-7-5-6-8-21(20)26(28,18-9-11-19(27)12-10-18)33-16-17-14-22(31-2)24(29)23(15-17)32-3/h5-12,14-15,29H,4,13,16H2,1-3H3/t26-/m1/s1
  • InChiKey: 
    NDIKZCQEKGERHF-AREMUKBSSA-N

External links


168317888
9823177

External search

Bibliography (2)

Publication Name
Hardcastle IR, Ahmed SU, Atkins H, Calvert AH, Curtin NJ, Farnie G, Golding BT, Griffin RJ, Guyenne S, Hutton C, Källblad P, Kemp SJ, Kitching MS, Newell DR, Norbedo S, Northen JS, Reid RJ, Saravanan K, Willems HM, Lunec J. . Isoindolinone-based inhibitors of the MDM2-p53 protein-protein interaction. Bioorganic & medicinal chemistry letters. 2q
Hardcastle IR, Ahmed SU, Atkins H, Farnie G, Golding BT, Griffin RJ, Guyenne S, Hutton C, Källblad P, Kemp SJ, Kitching MS, Newell DR, Norbedo S, Northen JS, Reid RJ, Saravanan K, Willems HM, Lunec J. . Small-molecule inhibitors of the MDM2-p53 protein-protein interaction based on an isoindolinone scaffold. Journal of medicinal chemistry. 79

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.28 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 467.15 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 5.85
TPSA 68.23
RB 8
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
2 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
15713419 2q MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.28
17034127 79 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.28
Ta Structure Name Drugbank ID
0.4909 2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide DB08046
0.4909 Chlorthalidone DB00310
0.4578 Nefopam DB12293
0.4525 Oftasceine DB11184
0.4459 Amelubant DB06248
0.4424 Trimebutine DB09089
0.4372 Firategrast DB12732
0.4308 Relenopride DB12798
0.4264 Balanol DB04098
0.4258 Bezafibrate DB01393
0.4214 Fluorescein DB00693
0.4207 Methyl-[4-(4-Piperidine-1-Ylmethyl-Phenyl)-Cyclohexyl]-Carbaminic Acid-(4-Chlorophenyl)-Ester DB03748
0.4198 Daxalipram DB01647
0.4195 N-[(2S,3S)-4-[2-[(5S)-3a,4,5,6,7,7a-Hexahydro-1,3-benzodioxol-5-yl]ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-dimethoxy-4-phenylmethoxybenzamide DB03063
0.4101 CDC-801 DB15640