iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2064

Identifiers

  • Canonical SMILES: 
    CNCC[C@@H]1O[C@H]([C@H](N(CC2CC2)C1=O)c1ccc(Cl)cc1)c1cccc(Cl)c1
  • IUPAC name: 
    (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[2-(methylamino)ethyl]morpholin-3-one
  • InChi: 
    InChI=1S/C23H26Cl2N2O2/c1-26-12-11-20-23(28)27(14-15-5-6-15)21(16-7-9-18(24)10-8-16)22(29-20)17-3-2-4-19(25)13-17/h2-4,7-10,13,15,20-22,26H,5-6,11-12,14H2,1H3/t20-,21+,22-/m0/s1
  • InChiKey: 
    FODTWMGUVKCBDV-BDTNDASRSA-N

External links


71663697
CHEMBL2347390

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 24

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 432.14 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 4.54
TPSA 46.15
RB 7
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
10.1021/jm400293z compound 24 MDM2
P56273 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 5.00
Ta Structure Name Drugbank ID
0.5540 Radafaxine DB11790
0.5454 N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] DB01887
0.5376 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] DB04190
0.5247 Tosedostat DB11781
0.5170 Saredutant DB06660
0.5167 N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] DB02629
0.5135 Inhibitor BEA388 DB04255
0.5087 Rolapitant DB09291
0.4932 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide DB08344
0.4902 Osanetant DB04872
0.4841 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.4780 N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE DB07231
0.4724 BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE DB07219
0.4667 Basifungin DB14058
0.4658 Virginiamycin S1 DB04805