iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2387

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCNCC1)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]piperazine
  • InChi: 
    InChI=1S/C34H40Cl2N4O2/c1-7-42-29-22-25(32(2,3)4)12-17-28(29)30-38-33(5,23-8-13-26(35)14-9-23)34(6,24-10-15-27(36)16-11-24)40(30)31(41)39-20-18-37-19-21-39/h8-17,22,37H,7,18-21H2,1-6H3/t33-,34+/m0/s1
  • InChiKey: 
    HPHUDNTXCKTLNK-SZAHLOSFSA-N

External links


17754546
CHEMBL2386169
1F0

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. 2b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 606.25 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 7.76
TPSA 61.75
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
1 1 3 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/ml4000657 2b MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 7.52
10.1021/ml4000657 2b MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay SJSA-1 pIC50 (half maximal inhibitory concentration, -log10) 6.22
10.1021/ml4000657 2b MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 5.92
10.1021/ml4000657 2b MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay RKO pIC50 (half maximal inhibitory concentration, -log10) 6.30
Ta Structure Name Drugbank ID
0.9210 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.9096 RO-5045337 DB14793
0.8168 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3798 Idanpramine DB13276
0.3796 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874
0.3763 Copanlisib DB12483
0.3761 Atecegatran metoxil DB12507
0.3734 Sorbinil DB02712
0.3719 PCO-371 DB14946
0.3712 I-Coeleneterazine DB04146
0.3692 Mazindol DB00579
0.3671 Irbesartan DB01029
0.3670 N-Coeleneterazine DB04118
0.3626 Metralindole DB09306
0.3619 PRI-724 DB15034