iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2059

Identifiers

  • Canonical SMILES: 
    CCC[C@@H](N1[C@@H]([C@@H](O[C@@H](Cc2ccc(F)cc2)C1=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(O)=O
  • IUPAC name: 
    (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
  • InChi: 
    InChI=1S/C28H26Cl2FNO4/c1-2-3-23(28(34)35)32-25(18-6-10-20(29)11-7-18)26(19-8-12-21(30)13-9-19)36-24(27(32)33)16-17-4-14-22(31)15-5-17/h4-15,23-26H,2-3,16H2,1H3,(H,34,35)/t23-,24+,25-,26+/m1/s1
  • InChiKey: 
    BPTXICQAEGSTHS-ZJSPYRCASA-N

External links


71305072
CHEMBL2347383
1MQ

External search

Bibliography (1)

Publication Name
Gonzalez-Lopez de Turiso Felix, Sun Daqing, Rew Yosup, Bartberger Michael D., Beck Hilary P., Canon Jude, Chen Ada, Chow David, Correll Tiffany L., Huang Xin, Julian Lisa D., Kayser Frank, Lo Mei-Chu, Long Alexander M., McMinn Dustin, Oliner Jonathan D., Osgood Tao, Powers Jay P., Saiki Anne Y., Schneider Steve, Shaffer Paul, Xiao Shou-Hua, Yakowec Peter, Yan Xuelei, Ye Qiuping, Yu Dongyin, Zhao Xiaoning, Zhou Jing, Medina Julio C., Olson Steven H.. . Rational Design and Binding Mode Duality of MDM2–p53 Inhibitors Journal of Medicinal Chemistry. compound 16

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.54 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 529.12 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 7.23
TPSA 69.67
RB 8
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm400293z compound 16 MDM2
P56273 		P53
P04637 		Cellular assay EdU Cell Proliferation Assay SJSA-1 pIC50 (half maximal inhibitory concentration, -log10) 5.23
10.1021/jm400293z compound 16 MDM2
P56273 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 5.54
Ta Structure Name Drugbank ID
0.5852 N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] DB02629
0.5814 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] DB04190
0.5801 Inhibitor BEA388 DB04255
0.5796 N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] DB01887
0.5750 Emodepside DB11403
0.5696 Basifungin DB14058
0.5536 Quinapril DB00881
0.5490 AZD-9164 DB12115
0.5192 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE DB08669
0.5192 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-ISOPROPYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE DB08670
0.5183 Quinaprilat DB14217
0.5170 Firategrast DB12732
0.5150 Tosedostat DB11781
0.5127 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.5034 GSK-424887 DB12219