iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1652

Identifiers

  • Canonical SMILES: 
    COc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OCc1ccccc1Cl
  • IUPAC name: 
    ({3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl}methyl)(1-phenylethyl)amine
  • InChi: 
    InChI=1S/C23H23BrClNO2/c1-16(18-8-4-3-5-9-18)26-14-17-12-20(24)23(22(13-17)27-2)28-15-19-10-6-7-11-21(19)25/h3-13,16,26H,14-15H2,1-2H3/t16-/m1/s1
  • InChiKey: 
    GBNFXGVUSNPSHS-MRXNPFEDSA-N

External links


1814661
N

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. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
NRP / VEGF 5.03 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 459.06 g/mol
HBA 3
HBD 1
HBA + HBD 4
AlogP 6.45
TPSA 30.49
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 2 NRP1
Q9QWJ9
Biochemical assay chemiluminescent pKi (inhibition constant, -log10) 5.03
Ta Structure Name Drugbank ID
0.4783 Priralfinamide DB06649
0.4783 Safinamide DB06654
0.4702 [3,5-Dibromo-4-(4-Hydroxy-3-Phenethylcarbamoyl-Phenoxy)-Phenyl]-Acetic Acid DB02106
0.4682 Pinaverium DB09090
0.4518 Raxatrigine DB11706
0.4495 Dibrompropamidine DB13548
0.4483 Itopride DB04924
0.4444 N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide DB07738
0.4414 Trimetazidine DB09069
0.4375 Nisoxetine DB09186
0.4365 N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE DB08610
0.4333 Trimethobenzamide DB00662
0.4299 Etamivan DB08989
0.4274 Lomerizine DB14065
0.4222 Fipexide DB13790