iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2394

Identifiers

  • Canonical SMILES: 
    CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCN(CCN2CCCC2)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-dimethyl-4,5-dihydro-1H-imidazole-1-carbonyl]-4-[2-(pyrrolidin-1-yl)ethyl]piperazine
  • InChi: 
    InChI=1S/C40H51Cl2N5O2/c1-7-49-35-28-31(38(2,3)4)14-19-34(35)36-43-39(5,29-10-15-32(41)16-11-29)40(6,30-12-17-33(42)18-13-30)47(36)37(48)46-26-24-45(25-27-46)23-22-44-20-8-9-21-44/h10-19,28H,7-9,20-27H2,1-6H3/t39-,40+/m0/s1
  • InChiKey: 
    LYFXBWPPIOGFJD-IOLBBIBUSA-N

External links


168317715

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. 2j

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.85 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 703.34 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 8.57
TPSA 52.82
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 2j MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay RKO pIC50 (half maximal inhibitory concentration, -log10) 6.30
10.1021/ml4000657 2j MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay SJSA-1 pIC50 (half maximal inhibitory concentration, -log10) 6.52
10.1021/ml4000657 2j MDM2
Q00987 		P53
P04637 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 7.85
10.1021/ml4000657 2j MDM2
Q00987 		P53
P04637 		Cellular assay MTT-assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 6.15
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 2j Mouse PK PO PO 50.00 None yes yes no yes None 282 None no
Ta Structure Name Drugbank ID
0.9072 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.8966 RO-5045337 DB14793
0.8058 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3971 Idanpramine DB13276
0.3880 I-Coeleneterazine DB04146
0.3856 Atecegatran metoxil DB12507
0.3838 N-Coeleneterazine DB04118
0.3798 PCO-371 DB14946
0.3773 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one DB07874
0.3771 Sorbinil DB02712
0.3766 Irbesartan DB01029
0.3762 Br-Coeleneterazine DB02006
0.3755 PRI-724 DB15034
0.3746 Copanlisib DB12483
0.3708 Timcodar DB12761