iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 575

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@@H](N1[C@@H](c2ccc(cc2)C(F)(F)F)C(=O)Nc2ccc(I)cc2C1=O)c1ccccc1
  • IUPAC name: 
    2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
  • InChi: 
    InChI=1S/C24H16F3IN2O4/c25-24(26,27)15-8-6-14(7-9-15)19-21(31)29-18-11-10-16(28)12-17(18)22(32)30(19)20(23(33)34)13-4-2-1-3-5-13/h1-12,19-20H,(H,29,31)(H,33,34)/t19-,20-/m0/s1
  • InChiKey: 
    OUJPKXOGQQVHGA-PMACEKPBSA-N

External links


44390543
CHEMBL178578
23246568

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. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.66 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 580.01 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 6.02
TPSA 86.71
RB 5
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 2 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.66
Ta Structure Name Drugbank ID
0.5060 Bentiromide DB00522
0.4943 Ioxaglic acid DB09313
0.4908 Fominoben DB08968
0.4785 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.4674 Granotapide DB12934
0.4610 Evocalcet DB12388
0.4607 GLPG-0492 DB12461
0.4554 Oxazolam DB15491
0.4546 Dirlotapide DB11399
0.4540 Ioglicic acid DB13701
0.4484 RG-4733 DB11870
0.4478 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08497
0.4444 Indoprofen DB08951
0.4393 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid DB08581
0.4390 R-95845 DB07327