iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2391

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCN(CCO)CC1)c1ccc(Cl)cc1)C(C)(C)C
  • IUPAC name: 
    2-{4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole-1-carbonyl]piperazin-1-yl}ethan-1-ol
  • InChi: 
    InChI=1S/C36H44Cl2N4O3/c1-7-45-31-24-27(34(2,3)4)12-17-30(31)32-39-35(5,25-8-13-28(37)14-9-25)36(6,26-10-15-29(38)16-11-26)42(32)33(44)41-20-18-40(19-21-41)22-23-43/h8-17,24,43H,7,18-23H2,1-6H3/t35-,36+/m0/s1
  • InChiKey: 
    QEHAAELBCKBEBS-MPQUPPDSSA-N

External links


17754846
CHEMBL2386345

External search

Bibliography (1)

Publication Name
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. 2f

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 3 0 0

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.59 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 650.28 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 7.45
TPSA 68.61
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 3 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/ml4000657 2f MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 7.59
10.1021/ml4000657 2f MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay SJSA-1 pIC50 (half maximal inhibitory concentration, -log10) 6.70
10.1021/ml4000657 2f MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 6.10
10.1021/ml4000657 2f MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay RKO pIC50 (half maximal inhibitory concentration, -log10) 6.52
Ta Structure Name Drugbank ID
0.9021 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.8916 RO-5045337 DB14793
0.8366 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3932 Atecegatran metoxil DB12507
0.3854 Copanlisib DB12483
0.3846 I-Coeleneterazine DB04146
0.3805 N-Coeleneterazine DB04118
0.3729 Br-Coeleneterazine DB02006
0.3729 Sorbinil DB02712
0.3727 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874
0.3726 Idanpramine DB13276
0.3668 PCO-371 DB14946
0.3644 Ganirelix DB06785
0.3632 Tiropramide DB13091
0.3624 Mazindol DB00579