iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 804

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)Nc2ccc(I)cc2C1=O)c1ccc(Cl)nc1
  • IUPAC name: 
    2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(6-chloropyridin-3-yl)acetic acid
  • InChi: 
    InChI=1S/C22H14Cl2IN3O4/c23-13-4-1-11(2-5-13)18-20(29)27-16-7-6-14(25)9-15(16)21(30)28(18)19(22(31)32)12-3-8-17(24)26-10-12/h1-10,18-19H,(H,27,29)(H,31,32)/t18-,19-/m0/s1
  • InChiKey: 
    YJJZWNLWGRTLCM-OALUTQOASA-N

External links


44390667
CHEMBL180205
23246689

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. 40

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.83 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 580.94 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 5.35
TPSA 99.60
RB 4
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 40 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.83
Ta Structure Name Drugbank ID
0.4883 Tariquidar DB06240
0.4674 Boscalid DB12792
0.4615 Fominoben DB08968
0.4615 Acyline DB11906
0.4542 LY-3039478 DB12050
0.4541 Motesanib DB05575
0.4537 Talmapimod DB05412
0.4504 Epelsiban DB11934
0.4488 Laquinimod DB06685
0.4473 SU-11652 DB08009
0.4473 MK-3207 DB12424
0.4436 Ubrogepant DB15328
0.4375 Bentiromide DB00522
0.4372 Ioxaglic acid DB09313
0.4359 Degarelix DB06699