iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 592

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)Nc2cc(Cl)c(I)cc2C1=O)c1ccc(Cl)cc1
  • IUPAC name: 
    2-[8-chloro-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid
  • InChi: 
    InChI=1S/C23H14Cl3IN2O4/c24-13-5-1-11(2-6-13)19-21(30)28-18-10-16(26)17(27)9-15(18)22(31)29(19)20(23(32)33)12-3-7-14(25)8-4-12/h1-10,19-20H,(H,28,30)(H,32,33)/t19-,20-/m0/s1
  • InChiKey: 
    QOQUWWZUQBEUTE-PMACEKPBSA-N

External links


44390620
CHEMBL361770
23246642

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. 33

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.15 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 613.91 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 6.95
TPSA 86.71
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 33 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.15
Ta Structure Name Drugbank ID
0.5506 Fominoben DB08968
0.4848 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER DB07956
0.4826 Bentiromide DB00522
0.4759 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID DB07085
0.4726 Oxazolam DB15491
0.4722 Ioxaglic acid DB09313
0.4639 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.4518 ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE DB07332
0.4459 Evocalcet DB12388
0.4455 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08498
0.4423 Cloxazolam DB01553
0.4387 Indoprofen DB08951
0.4375 L-778123 DB07227
0.4368 Quinethazone DB01325
0.4363 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08497