iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1003

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@@H](N1[C@@H](c2ccc(OC(F)(F)F)cc2)C(=O)Nc2ccc(I)cc2C1=O)c1ccccc1
  • IUPAC name: 
    2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
  • InChi: 
    InChI=1S/C24H16F3IN2O5/c25-24(26,27)35-16-9-6-14(7-10-16)19-21(31)29-18-11-8-15(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: 
    VMNOQXOCNDWHJI-PMACEKPBSA-N

External links


44390660
CHEMBL359856
23246682

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. 8

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.88 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 596.01 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 6.57
TPSA 95.94
RB 6
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 8 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.88
Ta Structure Name Drugbank ID
0.5087 Bentiromide DB00522
0.4678 Fominoben DB08968
0.4660 Tariquidar DB06240
0.4599 Vesnarinone DB12082
0.4590 Delparantag DB12955
0.4518 Repaglinide DB00912
0.4492 Ioxaglic acid DB09313
0.4477 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.4450 Oxazolam DB15491
0.4375 Apremilast DB05676
0.4375 Tiropramide DB13091
0.4363 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE DB08063
0.4355 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.4343 Darexaban DB12289
0.4306 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08497