iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 508

Identifiers

  • Canonical SMILES: 
    OCc1ccc2NC(=O)[C@@H](N([C@H](C(O)=O)c3ccc(Cl)cc3)C(=O)c2c1)c1ccc(Cl)cc1
  • IUPAC name: 
    2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-(hydroxymethyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid
  • InChi: 
    InChI=1S/C24H18Cl2N2O5/c25-16-6-2-14(3-7-16)20-22(30)27-19-10-1-13(12-29)11-18(19)23(31)28(20)21(24(32)33)15-4-8-17(26)9-5-15/h1-11,20-21,29H,12H2,(H,27,30)(H,32,33)/t20-,21-/m0/s1
  • InChiKey: 
    OQITXJWQXJJLAN-SFTDATJTSA-N

External links


44390633
CHEMBL359846
23246656

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. 34

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.48 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 484.06 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 4.65
TPSA 106.94
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 34 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.48
Ta Structure Name Drugbank ID
0.5399 Bentiromide DB00522
0.5253 Fominoben DB08968
0.5130 Oxazolam DB15491
0.5000 Ioxaglic acid DB09313
0.4876 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID DB07085
0.4828 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08498
0.4800 Cloxazolam DB01553
0.4753 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.4747 OPC-28326 DB05461
0.4745 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08497
0.4695 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER DB07956
0.4671 Evocalcet DB12388
0.4630 ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE DB07332
0.4601 Solabegron DB06190
0.4600 Indoprofen DB08951