iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 217

Identifiers

  • Canonical SMILES: 
    Cc1cc(Cl)ccc1CN1[C@@H](c2ccc(Cl)cc2)C(=O)N(CCN2CCOCC2)c2ccc(I)cc2C1=O
  • IUPAC name: 
    4-[(4-chloro-2-methylphenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-(2-morpholin-4-ylethyl)-3H-1,4-benzodiazepine-2,5-dione
  • InChi: 
    InChI=1S/C29H28Cl2IN3O3/c1-19-16-23(31)7-4-21(19)18-35-27(20-2-5-22(30)6-3-20)29(37)34(11-10-33-12-14-38-15-13-33)26-9-8-24(32)17-25(26)28(35)36/h2-9,16-17,27H,10-15,18H2,1H3/t27-/m0/s1
  • InChiKey: 
    BWJZWGVPPXHFLK-MHZLTWQESA-N

External links


44176179
CHEMBL212568
23271758

External search

Bibliography (1)

Publication Name
Leonard K, Marugan JJ, Raboisson P, Calvo R, Gushue JM, Koblish HK, Lattanze J, Zhao S, Cummings MD, Player MR, Maroney AC, Lu T. . Novel 1,4-benzodiazepine-2,5-diones as Hdm2 antagonists with improved cellular activity. Bioorganic & medicinal chemistry letters. 25

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 4.72 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 663.06 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 6.19
TPSA 53.09
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
16647257 25 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.72
Ta Structure Name Drugbank ID
0.5625 Fominoben DB08968
0.5279 Oxazolam DB15491
0.5122 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08498
0.4900 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08497
0.4857 Bentiromide DB00522
0.4845 RG-4733 DB11870
0.4806 Cloxazolam DB01553
0.4778 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.4693 Danusertib DB11778
0.4542 LY-3039478 DB12050
0.4527 Moclobemide DB01171
0.4461 Dirlotapide DB11399
0.4444 Semagacestat DB12463
0.4419 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.4402 Tariquidar DB06240