iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 411

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@H](Cc1ccccc1)N1[C@@H](c2ccc(Cl)cc2)C(=O)Nc2ccc(I)cc2C1=O
  • IUPAC name: 
    2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid
  • InChi: 
    InChI=1S/C24H18ClIN2O4/c25-16-8-6-15(7-9-16)21-22(29)27-19-11-10-17(26)13-18(19)23(30)28(21)20(24(31)32)12-14-4-2-1-3-5-14/h1-11,13,20-21H,12H2,(H,27,29)(H,31,32)/t20-,21-/m0/s1
  • InChiKey: 
    KDGSHFIQXUCTKF-SFTDATJTSA-N

External links


44390657
CHEMBL361733
23246679

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. 14

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 4.92 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 560.00 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 6.03
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 14 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.92
Ta Structure Name Drugbank ID
0.5562 Bentiromide DB00522
0.5090 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.4972 Rebamipide DB11656
0.4970 Fominoben DB08968
0.4829 Oxazolam DB15491
0.4767 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.4765 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.4731 2-{[4-(2-Acetylamino-2-pentylcarbamoyl-ethyl)-naphthalen-1-YL]-oxalyl-amino}-benzoic acid DB01820
0.4719 Quinaprilat DB14217
0.4697 Acyline DB11906
0.4646 CP-320626 DB03383
0.4645 Benazeprilat DB14125
0.4627 Timcodar DB12761
0.4626 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08498
0.4624 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER DB07956