iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 955

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCN(CCC(F)(F)F)CC1)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]-4-(3,3,3-trifluoropropyl)piperazine
  • InChi: 
    InChI=1S/C37H43Cl2F3N4O2/c1-7-48-31-24-27(34(2,3)4)12-17-30(31)32-43-35(5,25-8-13-28(38)14-9-25)36(6,26-10-15-29(39)16-11-26)46(32)33(47)45-22-20-44(21-23-45)19-18-37(40,41)42/h8-17,24H,7,18-23H2,1-6H3/t35-,36+/m0/s1
  • InChiKey: 
    MVGHTOGJZPPSRC-MPQUPPDSSA-N

External links


17754801
CHEMBL2386344

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. 8
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. 2e

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.66 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 702.27 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 8.96
TPSA 48.38
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
2 2 3 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2007063013 8 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.34
10.1021/ml4000657 2e MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay RKO pIC50 (half maximal inhibitory concentration, -log10) 6.40
10.1021/ml4000657 2e MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 5.89
10.1021/ml4000657 2e MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay SJSA-1 pIC50 (half maximal inhibitory concentration, -log10) 5.60
10.1021/ml4000657 2e MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 7.66
Ta Structure Name Drugbank ID
0.8974 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.8966 RO-5045337 DB14793
0.7971 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3839 Idanpramine DB13276
0.3787 I-Coeleneterazine DB04146
0.3746 N-Coeleneterazine DB04118
0.3740 Atecegatran metoxil DB12507
0.3710 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874
0.3708 Irbesartan DB01029
0.3699 Copanlisib DB12483
0.3672 Br-Coeleneterazine DB02006
0.3660 Metralindole DB09306
0.3656 Sorbinil DB02712
0.3655 PCO-371 DB14946
0.3607 Mazindol DB00579