iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 589

Identifiers

  • Canonical SMILES: 
    Cc1ccc(cc1)[C@@H]1N([C@H](C(O)=O)c2ccccc2)C(=O)c2cc(I)ccc2NC1=O
  • IUPAC name: 
    2-[7-iodo-3-(4-methylphenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
  • InChi: 
    InChI=1S/C24H19IN2O4/c1-14-7-9-16(10-8-14)20-22(28)26-19-12-11-17(25)13-18(19)23(29)27(20)21(24(30)31)15-5-3-2-4-6-15/h2-13,20-21H,1H3,(H,26,28)(H,30,31)/t20-,21-/m0/s1
  • InChiKey: 
    HMFXZUBOYSHHRF-SFTDATJTSA-N

External links


44390625
CHEMBL179820
23246647

External search

Bibliography (1)

Publication Name
Parks DJ, Lafrance LV, Calvo RR, Milkiewicz KL, Gupta V, Lattanze J, Ramachandren K, Carver TE, Petrella EC, Cummings MD, Maguire D, Grasberger BL, Lu T. . 1,4-Benzodiazepine-2,5-diones as small molecule antagonists of the HDM2-p53 interaction: discovery and SAR. Bioorganic & medicinal chemistry letters. 4

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 4.88 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 526.04 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 5.65
TPSA 86.71
RB 4
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
15664854 4 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.88
Ta Structure Name Drugbank ID
0.5153 Bentiromide DB00522
0.5096 Fominoben DB08968
0.4942 Ioxaglic acid DB09313
0.4873 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.4698 Evocalcet DB12388
0.4694 Oxazolam DB15491
0.4626 Indoprofen DB08951
0.4550 RG-4733 DB11870
0.4541 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08497
0.4529 Ioglicic acid DB13701
0.4522 Dibenzepin DB13225
0.4468 Isatin DB02095
0.4467 Novo Nordisk a/S Compound DB02662
0.4465 R-95845 DB07327
0.4464 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid DB08581