iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 93

Identifiers

  • Canonical SMILES: 
    CCOc1ccsc1C1=N[C@H]([C@H](N1C(=O)N1CCN(CC(=O)NC(C)(C)C)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-tert-butylacetamide
  • InChi: 
    InChI=1S/C32H37Cl2N5O3S/c1-5-42-25-14-19-43-29(25)30-35-27(21-6-10-23(33)11-7-21)28(22-8-12-24(34)13-9-22)39(30)31(41)38-17-15-37(16-18-38)20-26(40)36-32(2,3)4/h6-14,19,27-28H,5,15-18,20H2,1-4H3,(H,36,40)/t27-,28+/m0/s1
  • InChiKey: 
    VWMPHUCGQIYXNE-WUFINQPMSA-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. 34

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.96 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 641.20 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 5.90
TPSA 77.48
RB 8
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 34 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.96
Ta Structure Name Drugbank ID
0.7257 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
0.6628 RO-5045337 DB14793
0.4491 (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine DB07007
0.4064 (3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine DB07001
0.4025 (2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine DB07003
0.3688 (2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid DB02331
0.3614 N-(4-{2-[(3-chlorobenzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide DB03449
0.3593 I-Coeleneterazine DB04146
0.3588 PRI-724 DB15034
0.3571 Br-Coeleneterazine DB02006
0.3554 N-Coeleneterazine DB04118
0.3553 Ibodutant DB12042
0.3485 N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OXO-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAMIDE DB07165
0.3429 Afuresertib DB11648