iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2050

Identifiers

  • Canonical SMILES: 
    CC(C)N[C@@H]1CC[C@@H]([C@@H](C1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
  • IUPAC name: 
    (1R,3R,4S)-3,4-bis(4-chlorophenyl)-N-(propan-2-yl)cyclohexan-1-amine
  • InChi: 
    InChI=1S/C21H25Cl2N/c1-14(2)24-19-11-12-20(15-3-7-17(22)8-4-15)21(13-19)16-5-9-18(23)10-6-16/h3-10,14,19-21,24H,11-13H2,1-2H3/t19-,20-,21+/m1/s1
  • InChiKey: 
    GYVSDGRZPBXQQE-NJYVYQBISA-N

External links


71717128
CHEMBL2347397

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 5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 4.85 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 361.14 g/mol
HBA 1
HBD 1
HBA + HBD 2
AlogP 6.43
TPSA 16.61
RB 4
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 5 MDM2
P56273 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 4.85
Ta Structure Name Drugbank ID
0.7419 Sibutramine DB01105
0.6949 (2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine DB08071
0.6806 Amitifadine DB05964
0.6769 Clobutinol DB09004
0.6667 Fencamfamin DB01463
0.6500 Fenpropidin DB12728
0.6463 NS-2359 DB05805
0.6429 Tridihexethyl DB00505
0.6250 Trihexyphenidyl DB00376
0.6250 Procyclidine DB00387
0.6230 Emepronium DB13505
0.6230 Terodiline DB13725
0.6163 Tesofensine DB06156
0.6129 Budipine DB13502
0.6119 Bicifadine DB04889