iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 602

Identifiers

  • Canonical SMILES: 
    COCCOCCN1c2ccc(I)cc2C(=O)N([C@H](C)c2ccc(Cl)cc2O)[C@@H](c2ccc(Cl)cc2)C1=O
  • InChi: 
    InChI=1S/C28H27Cl2IN2O5/c1-17(22-9-7-20(30)15-25(22)34)33-26(18-3-5-19(29)6-4-18)28(36)32(11-12-38-14-13-37-2)24-10-8-21(31)16-23(24)27(33)35/h3-10,15-17,26,34H,11-14H2,1-2H3/t17-,26+/m1/s1
  • InChiKey: 
    FGLSZNPQZWOOID-QUGAMOGWSA-N

External links


168318238

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. 49

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.61 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 668.03 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 5.89
TPSA 79.31
RB 9
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
16647257 49 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.61
Ta Structure Name Drugbank ID
0.5202 Fominoben DB08968
0.4882 Oxazolam DB15491
0.4757 Bentiromide DB00522
0.4682 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08498
0.4601 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08497
0.4587 Cloxazolam DB01553
0.4531 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.4531 Delparantag DB12955
0.4500 Danusertib DB11778
0.4354 Aplindore DB06620
0.4344 Virginiamycin S1 DB04805
0.4293 Ioxaglic acid DB09313
0.4252 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE DB08063
0.4231 N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE DB06857
0.4192 Haloxazolam DB01476