iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 233

Identifiers

  • Canonical SMILES: 
    Nc1cc(Cl)ccc1CN1[C@@H](c2ccc(Cl)cc2)C(=O)N(CCCN2CCOCC2)c2ccc(I)cc2C1=O
  • IUPAC name: 
    4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-(3-morpholin-4-ylpropyl)-3H-1,4-benzodiazepine-2,5-dione
  • InChi: 
    InChI=1S/C29H29Cl2IN4O3/c30-21-5-2-19(3-6-21)27-29(38)35(11-1-10-34-12-14-39-15-13-34)26-9-8-23(32)17-24(26)28(37)36(27)18-20-4-7-22(31)16-25(20)33/h2-9,16-17,27H,1,10-15,18,33H2/t27-/m0/s1
  • InChiKey: 
    DIRPNNUWQMTLTK-MHZLTWQESA-N

External links


44176176
CHEMBL380178
23271767

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. 23

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.44 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 678.07 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 4.90
TPSA 79.11
RB 7
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 23 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.44
Ta Structure Name Drugbank ID
0.5617 Fominoben DB08968
0.5028 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.4975 Oxazolam DB15491
0.4859 Bentiromide DB00522
0.4848 OPC-28326 DB05461
0.4772 RG-4733 DB11870
0.4706 Camicinal DB12567
0.4695 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08498
0.4612 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08497
0.4540 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER DB07956
0.4528 Cloxazolam DB01553
0.4514 LY-517717 DB05713
0.4474 OPC-14523 DB05422
0.4425 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.4410 Lorcainide DB13653