iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1410

Identifiers

  • Canonical SMILES: 
    C[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)N(CCCCC(O)=O)C(=CC1=O)c1ccccc1Br)c1ccc(Cl)cc1
  • IUPAC name: 
    5-[(2S)-5-(2-bromophenyl)-2-(4-chlorophenyl)-1-[(1R)-1-(4-chlorophenyl)ethyl]-3,7-dioxo-2H-1,4-diazepin-4-yl]pentanoic acid
  • InChi: 
    InChI=1S/C30H27BrCl2N2O4/c1-19(20-9-13-22(32)14-10-20)35-27(36)18-26(24-6-2-3-7-25(24)31)34(17-5-4-8-28(37)38)30(39)29(35)21-11-15-23(33)16-12-21/h2-3,6-7,9-16,18-19,29H,4-5,8,17H2,1H3,(H,37,38)/t19-,29+/m1/s1
  • InChiKey: 
    MPAGIHSKIGKKGZ-XBBWARJSSA-N

External links


11192949
CHEMBL427316
9368024

External search

Bibliography (1)

Publication Name
Raboisson P, Marugán JJ, Schubert C, Koblish HK, Lu T, Zhao S, Player MR, Maroney AC, Reed RL, Huebert ND, Lattanze J, Parks DJ, Cummings MD. . Structure-based design, synthesis, and biological evaluation of novel 1,4-diazepines as HDM2 antagonists. Bioorganic & medicinal chemistry letters. 11

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.44 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 628.05 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 6.63
TPSA 77.92
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
15780621 11 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.44
Ta Structure Name Drugbank ID
0.5538 2-[4-[(Z)-2-Acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]prop-1-enyl]-2-formylphenyl]acetic acid DB03104
0.5231 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE DB08063
0.5132 ACT-451840 DB13054
0.4839 (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE DB08244
0.4826 Neocitrullamon DB13396
0.4677 Ethyl (2E)-4-({(2S)-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl)amino]-2-phenylacetyl}amino)-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoate DB04692
0.4654 7-(2-Amino-2-Phenyl-Acetylamino)-3-Chloro-8-Oxo-1-Aza-Bicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid DB04293
0.4654 Loracarbef DB00447
0.4578 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide DB08344
0.4556 D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide DB06919
0.4540 Dexloxiglumide DB04856
0.4450 AGG-523 DB15460
0.4408 SB-409513 DB01793
0.4402 N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide DB06868
0.4383 Proglumide DB13431