iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1651

Identifiers

  • Canonical SMILES: 
    CCOc1cc(CNCCO)cc(Br)c1OCc1ccc(Cl)cc1Cl
  • IUPAC name: 
    2-[({3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl}methyl)amino]ethanol
  • InChi: 
    InChI=1S/C18H20BrCl2NO3/c1-2-24-17-8-12(10-22-5-6-23)7-15(19)18(17)25-11-13-3-4-14(20)9-16(13)21/h3-4,7-9,22-23H,2,5-6,10-11H2,1H3
  • InChiKey: 
    LSEBIOJOUZJDNG-UHFFFAOYSA-N

External links


2200479
CHEMBL1621063

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. 3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
NRP / VEGF 4.97 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 447.00 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 4.58
TPSA 50.72
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 3 NRP1
Q9QWJ9
Biochemical assay chemiluminescent pKi (inhibition constant, -log10) 4.97
Ta Structure Name Drugbank ID
0.4882 Pinaverium DB09090
0.4500 Priralfinamide DB06649
0.4500 Safinamide DB06654
0.4454 Itopride DB04924
0.4412 Fipexide DB13790
0.4309 Trimethobenzamide DB00662
0.4210 Dibrompropamidine DB13548
0.4144 Etamivan DB08989
0.4138 Trimetazidine DB09069
0.4114 N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide DB07738
0.4095 Bephenium DB13462
0.4056 [3,5-Dibromo-4-(4-Hydroxy-3-Phenethylcarbamoyl-Phenoxy)-Phenyl]-Acetic Acid DB02106
0.3955 Bitolterol DB00901
0.3947 Piclamilast DB01791
0.3913 Phenoxybenzamine DB00925