iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1654

Identifiers

  • Canonical SMILES: 
    CCOc1cc(CNCc2ccccc2)cc(Cl)c1OCc1ccccc1Cl
  • IUPAC name: 
    benzyl({3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl}methyl)amine
  • InChi: 
    InChI=1S/C23H23Cl2NO2/c1-2-27-22-13-18(15-26-14-17-8-4-3-5-9-17)12-21(25)23(22)28-16-19-10-6-7-11-20(19)24/h3-13,26H,2,14-16H2,1H3
  • InChiKey: 
    WEBMSXRKAAPFGL-UHFFFAOYSA-N

External links


2217301
CHEMBL3311014

External search

Bibliography (1)

Publication Name
Starzec A, Miteva MA, Ladam P, Villoutreix BO, Perret GY. . Discovery of novel inhibitors of vascular endothelial growth factor-A-Neuropilin-1 interaction by structure-based virtual screening. Bioorganic & medicinal chemistry. 84

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
NRP / VEGF 4.95 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 415.11 g/mol
HBA 3
HBD 1
HBA + HBD 4
AlogP 6.23
TPSA 30.49
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
24961874 84 NRP1
Q9QWJ9
Biochemical assay chemiluminescent pKi (inhibition constant, -log10) 4.95
Ta Structure Name Drugbank ID
0.5000 Safinamide DB06654
0.4953 Itopride DB04924
0.4862 Priralfinamide DB06649
0.4786 N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE DB08610
0.4775 Trimethobenzamide DB00662
0.4646 Etamivan DB08989
0.4615 Trimetazidine DB09069
0.4603 Fipexide DB13790
0.4444 N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE DB06859
0.4248 2-[(2-methoxy-5-methylphenoxy)methyl]pyridine DB07427
0.4245 Bupranolol DB08808
0.4228 Bitolterol DB00901
0.4222 7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE DB07513
0.4219 4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHENYL]BENZAMIDE DB08072
0.4198 N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE DB07929