iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 701

Identifiers

  • Canonical SMILES: 
    CC(=O)NCCN1C(=O)c2ccccc2[C@]1(OCc1ccc(cc1)C(C)(C)C)c1ccccc1
  • IUPAC name: 
    N-[2-[1-[(4-tert-butylphenyl)methoxy]-3-oxo-1-phenylisoindol-2-yl]ethyl]acetamide
  • InChi: 
    InChI=1S/C29H32N2O3/c1-21(32)30-18-19-31-27(33)25-12-8-9-13-26(25)29(31,24-10-6-5-7-11-24)34-20-22-14-16-23(17-15-22)28(2,3)4/h5-17H,18-20H2,1-4H3,(H,30,32)/t29-/m1/s1
  • InChiKey: 
    BTICYABAFSUXAA-GDLZYMKVSA-N

External links


168318126
17249022

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. 2e
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. 65

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 4.85 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 456.24 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 5.55
TPSA 58.64
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 2e MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 4.85
17034127 65 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 4.84
Ta Structure Name Drugbank ID
0.5462 Nefopam DB12293
0.4966 2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide DB08046
0.4966 Chlorthalidone DB00310
0.4586 Chlorbenzoxamine DB13788
0.4556 (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER DB08549
0.4333 Balanol DB04098
0.4295 Mazindol DB00579
0.4266 Amelubant DB06248
0.4265 Onalespib DB06306
0.4196 Genz-10850 DB04289
0.4188 BMS-908662 DB12854
0.4146 Phenolphthalein DB04824
0.4142 Balanol Analog 2 DB01940
0.4134 Ethyl (2E)-4-({(2S)-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl)amino]-2-phenylacetyl}amino)-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoate DB04692
0.4110 (R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE DB07472