iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 137

Identifiers

  • Canonical SMILES: 
    CN1CCN(CCNC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(ncn2Cc2ccc(Cl)cc2)-c2ccccc2)CC1
  • IUPAC name: 
    6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indole-2-carboxamide
  • InChi: 
    InChI=1S/C32H32Cl2N6O/c1-38-15-17-39(18-16-38)14-13-35-32(41)30-28(26-12-11-25(34)19-27(26)37-30)31-29(23-5-3-2-4-6-23)36-21-40(31)20-22-7-9-24(33)10-8-22/h2-12,19,21,37H,13-18,20H2,1H3,(H,35,41)
  • InChiKey: 
    BEXXAAHGTRNYPN-UHFFFAOYSA-N

External links


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External search

Bibliography (1)

Publication Name
Andreas Boettcher, Nicole Buschmann, Pascal Furet, Jean-Marc Groell, Jörg KALLEN, Lisztwan Joanna Hergovich, Keiichi Masuya, Lorenz Mayr, Andrea Vaupel, Novartis Ag. . 3-imidazolyl-indoles for the treatment of proliferative diseases None. 42

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 586.20 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 5.57
TPSA 69.19
RB 7
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
WO2008119741 42 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.52
Ta Structure Name Drugbank ID
0.4739 Dirlotapide DB11399
0.4589 N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE DB07010
0.4574 L-778123 DB07227
0.4554 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.4550 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide DB06834
0.4454 CP-320626 DB03383
0.4395 N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine DB07936
0.4364 Alosetron DB00969
0.4348 (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE DB07264
0.4346 5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide DB03288
0.4336 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine DB08076
0.4325 Flumatinib DB11904
0.4308 8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carboxamide DB08365
0.4308 (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile DB07242
0.4300 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE DB08522