iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 746

Identifiers

  • Canonical SMILES: 
    C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCN(C[C@H]1C)C(=O)c1ccccc1
  • IUPAC name: 
    1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(3-chlorophenoxy)propan-1-one
  • InChi: 
    InChI=1S/C21H23ClN2O3/c1-15-14-23(21(26)17-7-4-3-5-8-17)11-12-24(15)20(25)16(2)27-19-10-6-9-18(22)13-19/h3-10,13,15-16H,11-12,14H2,1-2H3/t15-,16-/m1/s1
  • InChiKey: 
    NAUPLVVOKAWHQB-HZPDHXFCSA-N

External links


168317854
24633691

External search

Bibliography (1)

Publication Name
Williams DH, Adam F, Fenwick DR, Fok-Seang J, Gardner I, Hay D, Jaiessh R, Middleton DS, Mowbray CE, Parkinson T, Perros M, Pickford C, Platts M, Randall A, Siddle D, Stephenson PT, Tran TD, Vuong H. . Discovery of a small molecule inhibitor through interference with the gp120-CD4 interaction. Bioorganic & medicinal chemistry letters. 3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 6.00 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 386.14 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 3.45
TPSA 49.85
RB 4
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 0 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19620004 3 ENV
P04578
Cellular assay gp120 fusion assay pEC50 (half maximal effective concentration, -log10) 6.00
Ta Structure Name Drugbank ID
0.6696 Fipexide DB13790
0.6302 Tiropramide DB13091
0.6186 Moclobemide DB01171
0.6107 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.5946 Bezafibrate DB01393
0.5859 Bavisant DB12299
0.5620 Raclopride DB12518
0.5556 OTX-008 DB13123
0.5463 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE DB08608
0.5385 Eticlopride DB15492
0.5368 Bunaftine DB13652
0.5340 Lacosamide DB06218
0.5275 Bephenium DB13462
0.5234 Itopride DB04924
0.5217 Metoclopramide DB01233