iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 304

Identifiers

  • Canonical SMILES: 
    CCOc1ccsc1C1=N[C@H]([C@H](N1C(=O)N1CCN(CC(=O)N(CCOC)CCOC)CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
  • IUPAC name: 
    2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(3-ethoxythiophen-2-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide
  • InChi: 
    InChI=1S/C34H41Cl2N5O5S/c1-4-46-28-13-22-47-32(28)33-37-30(24-5-9-26(35)10-6-24)31(25-7-11-27(36)12-8-25)41(33)34(43)40-16-14-38(15-17-40)23-29(42)39(18-20-44-2)19-21-45-3/h5-13,22,30-31H,4,14-21,23H2,1-3H3/t30-,31+/m0/s1
  • InChiKey: 
    BMPLFFGITZVCDB-IOWSJCHKSA-N

External links


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External search

Bibliography (1)

Publication Name
Nader Fotouhi, Gregory Jay Haley, Klaus B. Simonsen, Binh Thanh Vu, Stephen Evan Webber, F. Hoffmann-La Roche Ag. . Cis-4, 5-biaryl-2-heterocyclic-imidazolines as mdm2 inhibitors None. 36

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.27 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 701.22 g/mol
HBA 10
HBD 0
HBA + HBD 10
AlogP 4.97
TPSA 87.15
RB 13
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2007082805 36 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.27
Ta Structure Name Drugbank ID
0.6964 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.6640 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.6377 RO-5045337 DB14793
0.4432 (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine DB07007
0.4015 (3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine DB07001
0.3976 (2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine DB07003
0.3791 (2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid DB02331
0.3647 I-Coeleneterazine DB04146
0.3633 N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OXO-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAMIDE DB07165
0.3626 Br-Coeleneterazine DB02006
0.3610 N-Coeleneterazine DB04118
0.3532 Ganirelix DB06785
0.3489 Afuresertib DB11648
0.3480 Cp-Coeleneterazine DB03960
0.3475 Ibodutant DB12042