iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1653

Identifiers

  • Canonical SMILES: 
    COc1cc(CNCCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl
  • IUPAC name: 
    2-[({3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl}methyl)amino]ethanol
  • InChi: 
    InChI=1S/C17H18Cl3NO3/c1-23-16-7-11(9-21-4-5-22)6-15(20)17(16)24-10-12-2-3-13(18)8-14(12)19/h2-3,6-8,21-22H,4-5,9-10H2,1H3
  • InChiKey: 
    GZFBOMZAQBAFPC-UHFFFAOYSA-N

External links


2200697
CHEMBL1624864

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. 90

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
NRP / VEGF 5.14 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 389.04 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 4.06
TPSA 50.72
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
24961874 90 NRP1
Q9QWJ9
Biochemical assay chemiluminescent pKi (inhibition constant, -log10) 5.14
Ta Structure Name Drugbank ID
0.4821 Safinamide DB06654
0.4775 Itopride DB04924
0.4690 Priralfinamide DB06649
0.4688 Fipexide DB13790
0.4628 N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE DB08610
0.4609 Trimethobenzamide DB00662
0.4466 Etamivan DB08989
0.4444 Trimetazidine DB09069
0.4433 Bephenium DB13462
0.4419 4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHENYL]BENZAMIDE DB08072
0.4352 Bupranolol DB08808
0.4252 Pinaverium DB09090
0.4206 Bitolterol DB00901
0.4206 Phenoxybenzamine DB00925
0.4133 N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE DB06859