iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2393

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCN(CCNC(C)=O)CC1)c1ccc(Cl)cc1)C(C)(C)C
  • IUPAC name: 
    N-(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)acetamide
  • InChi: 
    InChI=1S/C38H47Cl2N5O3/c1-8-48-33-25-29(36(3,4)5)13-18-32(33)34-42-37(6,27-9-14-30(39)15-10-27)38(7,28-11-16-31(40)17-12-28)45(34)35(47)44-23-21-43(22-24-44)20-19-41-26(2)46/h9-18,25H,8,19-24H2,1-7H3,(H,41,46)/t37-,38+/m0/s1
  • InChiKey: 
    WOJXNSCIVSUSTO-QPPIDDCLSA-N

External links


17754844
CHEMBL2386348

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. 2i

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.48 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 691.31 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 7.17
TPSA 77.48
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 1 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/ml4000657 2i MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 7.48
10.1021/ml4000657 2i MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay SJSA-1 pIC50 (half maximal inhibitory concentration, -log10) 7.00
10.1021/ml4000657 2i MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 6.30
10.1021/ml4000657 2i MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay RKO pIC50 (half maximal inhibitory concentration, -log10) 6.52
PK data
Bibliography Name Assay name Administration mode Dose (mg/kg) Dose interval (hours) Tolerated AUC Clearance Cmax Oral bioavailability T1/2 (min) Tmax (min) Volume distribution (Vd)
10.1021/ml4000657 2i Mouse PK PO PO 50.00 None yes yes no yes None 138 None no
Ta Structure Name Drugbank ID
0.9215 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.9005 RO-5045337 DB14793
0.8177 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3894 Idanpramine DB13276
0.3833 Copanlisib DB12483
0.3825 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874
0.3790 PCO-371 DB14946
0.3787 Atecegatran metoxil DB12507
0.3779 I-Coeleneterazine DB04146
0.3761 Sorbinil DB02712
0.3737 N-Coeleneterazine DB04118
0.3698 Irbesartan DB01029
0.3694 PRI-724 DB15034
0.3684 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE DB07117
0.3663 Br-Coeleneterazine DB02006