iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1466

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCCCC1)c1ccc(Cl)cc1)C(C)(C)C
  • IUPAC name: 
    1-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole-1-carbonyl]piperidine
  • InChi: 
    InChI=1S/C35H41Cl2N3O2/c1-7-42-30-23-26(33(2,3)4)15-20-29(30)31-38-34(5,24-11-16-27(36)17-12-24)35(6,25-13-18-28(37)19-14-25)40(31)32(41)39-21-9-8-10-22-39/h11-20,23H,7-10,21-22H2,1-6H3/t34-,35+/m0/s1
  • InChiKey: 
    SPEPXXJBZXEJRQ-OIDHKYIRSA-N

External links


17754800
CHEMBL2386170

External search

Bibliography (2)

Publication Name
Qingjie Ding, Bradford James Graves, Norman Kong, Jin-Jun Liu, Allen John Lovey, Giacomo Pizzolato, John Lawson Roberts, Sung-Sau So, Binh Thanh Vu, Peter Michael Wovkulich, F. Hoffmann-La Roche Ag. . 2,4,5-triphenyl imidazoline derivatives as inhibitors of the interaction between p53 and mdm2 proteins for use as anticancer agents None. 6
Vu Binh, Wovkulich Peter, Pizzolato Giacomo, Lovey Allen, Ding Qingjie, Jiang Nan, Liu Jin-Jun, Zhao Chunlin, Glenn Kelli, Wen Yang, Tovar Christian, Packman Kathryn, Vassilev Lyubomir, Graves Bradford. . Discovery of RG7112: A Small-Molecule MDM2 Inhibitor in Clinical Development ACS Medicinal Chemistry Letters. 2c

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 3 0 0

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.68 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 605.26 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 9.15
TPSA 45.14
RB 6
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
2 2 3 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2007063013 6 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.46
10.1021/ml4000657 2c MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay RKO pIC50 (half maximal inhibitory concentration, -log10) 5.17
10.1021/ml4000657 2c MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 4.97
10.1021/ml4000657 2c MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay SJSA-1 pIC50 (half maximal inhibitory concentration, -log10) 5.14
10.1021/ml4000657 2c MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 6.68
Ta Structure Name Drugbank ID
0.8680 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.8592 RO-5045337 DB14793
0.7703 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3983 Sorbinil DB02712
0.3876 Idanpramine DB13276
0.3871 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874
0.3856 Irbesartan DB01029
0.3825 PCO-371 DB14946
0.3771 Atecegatran metoxil DB12507
0.3770 Fidarestat DB02021
0.3770 (S,R)-fidarestat DB02101
0.3740 Metralindole DB09306
0.3724 Copanlisib DB12483
0.3672 Flecainide DB01195
0.3641 Mazindol DB00579