iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2395

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCN(CCN2CCOCC2)CC1)c1ccc(Cl)cc1)C(C)(C)C
  • IUPAC name: 
    4-(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}ethyl)morpholine
  • InChi: 
    InChI=1S/C40H51Cl2N5O3/c1-7-50-35-28-31(38(2,3)4)12-17-34(35)36-43-39(5,29-8-13-32(41)14-9-29)40(6,30-10-15-33(42)16-11-30)47(36)37(48)46-22-20-44(21-23-46)18-19-45-24-26-49-27-25-45/h8-17,28H,7,18-27H2,1-6H3/t39-,40+/m0/s1
  • InChiKey: 
    XUEOXZKPFBXPIS-IOLBBIBUSA-N

External links


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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. 2k

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.74 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 719.34 g/mol
HBA 8
HBD 0
HBA + HBD 8
AlogP 7.94
TPSA 60.85
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
1 1 3 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/ml4000657 2k MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay RKO pIC50 (half maximal inhibitory concentration, -log10) 6.22
10.1021/ml4000657 2k MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 6.22
10.1021/ml4000657 2k MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay SJSA-1 pIC50 (half maximal inhibitory concentration, -log10) 6.70
10.1021/ml4000657 2k MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 7.74
Ta Structure Name Drugbank ID
0.8756 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.8578 RO-5045337 DB14793
0.8134 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.4132 Copanlisib DB12483
0.3898 CC-220 DB12101
0.3802 Atecegatran metoxil DB12507
0.3791 I-Coeleneterazine DB04146
0.3750 N-Coeleneterazine DB04118
0.3717 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874
0.3687 Tiropramide DB13091
0.3677 Br-Coeleneterazine DB02006
0.3663 Sorbinil DB02712
0.3653 Idanpramine DB13276
0.3652 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.3615 PCO-371 DB14946