iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 11

Identifiers

  • Canonical SMILES: 
    CN(C)CCCN1c2ccc(I)cc2C(=O)N(Cc2ccc(Cl)cc2N)[C@@H](c2ccc(Cl)cc2)C1=O
  • IUPAC name: 
    4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-7-iodo-3H-1,4-benzodiazepine-2,5-dione
  • InChi: 
    InChI=1S/C27H27Cl2IN4O2/c1-32(2)12-3-13-33-24-11-10-21(30)15-22(24)26(35)34(16-18-6-9-20(29)14-23(18)31)25(27(33)36)17-4-7-19(28)8-5-17/h4-11,14-15,25H,3,12-13,16,31H2,1-2H3/t25-/m0/s1
  • InChiKey: 
    CUXYJJOQGJZCMF-VWLOTQADSA-N

External links


44176181
CHEMBL212747
23271769

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. 31

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 4.91 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 636.06 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 5.12
TPSA 69.88
RB 7
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle