iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1046

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@@H](N1[C@@H](c2cc3ccccc3[nH]2)C(=O)Nc2ccc(I)cc2C1=O)c1ccc(Cl)cc1
  • InChi: 
    InChI=1S/C25H17ClIN3O4/c26-15-7-5-13(6-8-15)21(25(33)34)30-22(20-11-14-3-1-2-4-18(14)28-20)23(31)29-19-10-9-16(27)12-17(19)24(30)32/h1-12,21-22,28H,(H,29,31)(H,33,34)/t21-,22-/m0/s1
  • InChiKey: 
    IUESUTIGQGIGBI-VXKWHMMOSA-N

External links


168318102

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. 43

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.10 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 585.00 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 5.76
TPSA 102.50
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 43 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.10
Ta Structure Name Drugbank ID
0.5123 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.5061 Cipargamin DB12306
0.5000 5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide DB03288
0.4960 (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE DB07792
0.4928 CP-320626 DB03383
0.4884 Dirlotapide DB11399
0.4776 Virginiamycin S1 DB04805
0.4735 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE DB07066
0.4715 N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE DB07112
0.4700 Saquinavir DB01232
0.4615 Atevirdine DB12264
0.4612 Telinavir DB12178
0.4592 FG-2216 DB08687
0.4537 Delanzomib DB11956
0.4526 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315