iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 14

Identifiers

  • Canonical SMILES: 
    CCc1ccc2NC(=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-ethyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid
  • InChi: 
    InChI=1S/C25H20Cl2N2O4/c1-2-14-3-12-20-19(13-14)24(31)29(22(25(32)33)16-6-10-18(27)11-7-16)21(23(30)28-20)15-4-8-17(26)9-5-15/h3-13,21-22H,2H2,1H3,(H,28,30)(H,32,33)/t21-,22-/m0/s1
  • InChiKey: 
    YIEASSPQFWICET-VXKWHMMOSA-N

External links


44390637
CHEMBL359740
23246659

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. 27

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.82 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 482.08 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 6.38
TPSA 86.71
RB 5
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle