iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2386

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1)C(C)(C)C
  • IUPAC name: 
    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-2-one
  • InChi: 
    InChI=1S/C34H38Cl2N4O3/c1-7-43-28-20-24(32(2,3)4)12-17-27(28)30-38-33(5,22-8-13-25(35)14-9-22)34(6,23-10-15-26(36)16-11-23)40(30)31(42)39-19-18-37-29(41)21-39/h8-17,20H,7,18-19,21H2,1-6H3,(H,37,41)/t33-,34+/m0/s1
  • InChiKey: 
    ZZRODNWWALHZAJ-SZAHLOSFSA-N

External links


71655426
CHEMBL2386168

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. 2a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.28 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 620.23 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 7.02
TPSA 74.24
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 2a MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 7.28
10.1021/ml4000657 2a MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay SJSA-1 pIC50 (half maximal inhibitory concentration, -log10) 5.12
10.1021/ml4000657 2a MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 4.79
10.1021/ml4000657 2a MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay RKO pIC50 (half maximal inhibitory concentration, -log10) 4.63
Ta Structure Name Drugbank ID
0.8929 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.8829 RO-5045337 DB14793
0.7933 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.4019 Idanpramine DB13276
0.3898 Atecegatran metoxil DB12507
0.3881 PCO-371 DB14946
0.3872 Sorbinil DB02712
0.3843 PRI-724 DB15034
0.3818 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874
0.3808 Timcodar DB12761
0.3808 Irbesartan DB01029
0.3775 I-Coeleneterazine DB04146
0.3739 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE DB07117
0.3733 N-Coeleneterazine DB04118
0.3733 Copanlisib DB12483