iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1552

Identifiers

  • Canonical SMILES: 
    CCCC[C@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)Nc2ccc(I)cc2C1=O)C(O)=O
  • IUPAC name: 
    (2S)-2-[(3S)-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]hexanoic acid
  • InChi: 
    InChI=1S/C21H20ClIN2O4/c1-2-3-4-17(21(28)29)25-18(12-5-7-13(22)8-6-12)19(26)24-16-10-9-14(23)11-15(16)20(25)27/h5-11,17-18H,2-4H2,1H3,(H,24,26)(H,28,29)/t17-,18-/m0/s1
  • InChiKey: 
    IPMSVNRTKLHFEG-ROUUACIJSA-N

External links


44390631
CHEMBL182335
23246654

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. 12

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 4.85 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 526.02 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 5.79
TPSA 86.71
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 12 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.85
Ta Structure Name Drugbank ID
0.5152 Balicatib DB12239
0.5083 Delparantag DB12955
0.5000 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.5000 Bentiromide DB00522
0.4974 SLV-334 DB15356
0.4973 Ombitasvir DB09296
0.4943 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid DB08581
0.4922 Metrizamide DB01578
0.4863 Benazeprilat DB14125
0.4856 Fominoben DB08968
0.4837 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.4824 Acyline DB11906
0.4822 Daglutril DB05796
0.4808 Oxazolam DB15491
0.4788 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide DB08344