iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2396

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@@](CC)(c2ccc(Cl)cc2)[C@](CC)(N1C(=O)N1CCN(CCCS(C)(=O)=O)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-diethyl-4,5-dihydro-1H-imidazole-1-carbonyl]-4-(3-methanesulfonylpropyl)piperazine
  • InChi: 
    InChI=1S/C40H52Cl2N4O4S/c1-8-39(29-12-17-32(41)18-13-29)40(9-2,30-14-19-33(42)20-15-30)46(37(47)45-25-23-44(24-26-45)22-11-27-51(7,48)49)36(43-39)34-21-16-31(38(4,5)6)28-35(34)50-10-3/h12-21,28H,8-11,22-27H2,1-7H3/t39-,40+/m0/s1
  • InChiKey: 
    JSZMEICPYDYNJQ-IOLBBIBUSA-N

External links


59595061
CHEMBL2386351

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. 2l

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.66 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 754.31 g/mol
HBA 8
HBD 0
HBA + HBD 8
AlogP 7.93
TPSA 82.52
RB 12
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 2l MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 5.66
10.1021/ml4000657 2l MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay SJSA-1 pIC50 (half maximal inhibitory concentration, -log10) 4.52
10.1021/ml4000657 2l MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 4.86
10.1021/ml4000657 2l MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay RKO pIC50 (half maximal inhibitory concentration, -log10) 4.90
Ta Structure Name Drugbank ID
0.9476 RO-5045337 DB14793
0.7991 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.7143 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.4047 PCO-371 DB14946
0.3898 Timcodar DB12761
0.3735 Irbesartan DB01029
0.3720 AMG-232 DB15299
0.3711 Atecegatran metoxil DB12507
0.3677 Copanlisib DB12483
0.3676 I-Coeleneterazine DB04146
0.3650 Motixafortide DB14939
0.3636 N-Coeleneterazine DB04118
0.3633 PRI-724 DB15034
0.3621 Sar9, Met (O2)11-Substance P DB05875
0.3596 AP-22408 DB01830