iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1417

Identifiers

  • Canonical SMILES: 
    COCCOCCN1c2ccc(I)cc2C(=O)N([C@H](C)c2ccc(Cl)nc2N)[C@@H](c2ccc(Cl)cc2)C1=O
  • IUPAC name: 
    4-[1-(2-amino-6-chloropyridin-3-yl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-[2-(2-methoxyethoxy)ethyl]-3H-1,4-benzodiazepine-2,5-dione
  • InChi: 
    InChI=1S/C27H27Cl2IN4O4/c1-16(20-8-10-23(29)32-25(20)31)34-24(17-3-5-18(28)6-4-17)27(36)33(11-12-38-14-13-37-2)22-9-7-19(30)15-21(22)26(34)35/h3-10,15-16,24H,11-14H2,1-2H3,(H2,31,32)/t16-,24+/m1/s1
  • InChiKey: 
    JQUVOBLYKVLLHK-GYCJOSAFSA-N

External links


168317972

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. 51

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 4.94 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 668.05 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 4.96
TPSA 97.99
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 51 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.94
Ta Structure Name Drugbank ID
0.4800 LY-3039478 DB12050
0.4797 MK-3207 DB12424
0.4718 Fominoben DB08968
0.4641 Motesanib DB05575
0.4627 Ubrogepant DB15328
0.4596 Epelsiban DB11934
0.4580 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08498
0.4569 Tariquidar DB06240
0.4531 Danusertib DB11778
0.4502 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08497
0.4383 Oxazolam DB15491
0.4335 Boscalid DB12792
0.4305 Talmapimod DB05412
0.4280 M-2698 DB15431
0.4254 Acyline DB11906