iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2397

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@](C)([C@H](N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1)c1ccc(Cl)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-methyl-4,5-dihydro-1H-imidazole-1-carbonyl]-4-(3-methanesulfonylpropyl)piperazine
  • InChi: 
    InChI=1S/C37H46Cl2N4O4S/c1-7-47-32-25-28(36(2,3)4)13-18-31(32)34-40-37(5,27-11-16-30(39)17-12-27)33(26-9-14-29(38)15-10-26)43(34)35(44)42-22-20-41(21-23-42)19-8-24-48(6,45)46/h9-18,25,33H,7-8,19-24H2,1-6H3/t33-,37+/m1/s1
  • InChiKey: 
    HJAIBUOZTNJPKT-GOJCVTOHSA-N

External links


58894294
CHEMBL2386167
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. 2m

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.63 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 712.26 g/mol
HBA 8
HBD 0
HBA + HBD 8
AlogP 6.60
TPSA 82.52
RB 10
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 2m MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 6.63
10.1021/ml4000657 2m MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay SJSA-1 pIC50 (half maximal inhibitory concentration, -log10) 4.91
10.1021/ml4000657 2m MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 4.84
10.1021/ml4000657 2m MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay RKO pIC50 (half maximal inhibitory concentration, -log10) 4.52
Ta Structure Name Drugbank ID
1.0000 RO-5045337 DB14793
0.8414 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.7500 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3912 PCO-371 DB14946
0.3721 Copanlisib DB12483
0.3655 Atecegatran metoxil DB12507
0.3626 Timcodar DB12761
0.3587 I-Coeleneterazine DB04146
0.3587 Metralindole DB09306
0.3556 Idanpramine DB13276
0.3546 N-Coeleneterazine DB04118
0.3538 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) DB04606
0.3534 PRI-724 DB15034
0.3504 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874
0.3500 Hetacillin DB00739