iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 519

Identifiers

  • Canonical SMILES: 
    OCCCO[C@]1(N(Cc2ccccc2)C(=O)c2ccccc12)c1ccc(Cl)cc1
  • InChi: 
    InChI=1S/C24H22ClNO3/c25-20-13-11-19(12-14-20)24(29-16-6-15-27)22-10-5-4-9-21(22)23(28)26(24)17-18-7-2-1-3-8-18/h1-5,7-14,27H,6,15-17H2/t24-/m1/s1
  • InChiKey: 
    RDFQXKACQGFINF-XMMPIXPASA-N

External links


126634954
17249027

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. 2c
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. 76

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 4.80 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 407.13 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 4.96
TPSA 49.77
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
2 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
15713419 2c MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 4.80
17034127 76 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 4.80
Ta Structure Name Drugbank ID
0.5556 2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide DB08046
0.5556 Chlorthalidone DB00310
0.5546 Nefopam DB12293
0.4624 BMS-908662 DB12854
0.4552 Chlorbenzoxamine DB13788
0.4546 Mazindol DB00579
0.4400 O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-chlorophenyl)thiocarbamate DB08282
0.4312 Solifenacin DB01591
0.4274 Chlorphenoxamine DB09007
0.4261 N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE DB08082
0.4259 (R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE DB07472
0.4236 Amelubant DB06248
0.4079 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid DB06922
0.4074 2-Ethylhexyl 4-phenylbenzophenone-2'-carboxylate DB14471
0.4057 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] DB04190