iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 125

Identifiers

  • Canonical SMILES: 
    C[C@@H](Oc1cccc2c1cc[nH]c2=O)C(=O)N1CCN(C[C@H]1C)C(=O)c1ccccc1
  • IUPAC name: 
    5-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
  • InChi: 
    InChI=1S/C24H25N3O4/c1-16-15-26(24(30)18-7-4-3-5-8-18)13-14-27(16)23(29)17(2)31-21-10-6-9-20-19(21)11-12-25-22(20)28/h3-12,16-17H,13-15H2,1-2H3,(H,25,28)/t16-,17-/m1/s1
  • InChiKey: 
    YGOXZGSCGTYEBU-IAGOWNOFSA-N

External links


45487362
24641388

External search

Bibliography (1)

Publication Name
Tran TD, Adam FM, Calo F, Fenwick DR, Fok-Seang J, Gardner I, Hay DA, Perros M, Rawal J, Middleton DS, Parkinson T, Pickford C, Platts M, Randall A, Stephenson PT, Vuong H, Williams DH. . Design and optimisation of potent gp120-CD4 inhibitors. Bioorganic & medicinal chemistry letters. 14

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 7.17 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 419.18 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 2.20
TPSA 78.95
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
19632839 14 ENV
P04578
Cellular assay gp160 fusion assay pEC50 (half maximal effective concentration, -log10) 7.17
Ta Structure Name Drugbank ID
0.5656 N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide DB07274
0.5515 Tiropramide DB13091
0.5271 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE DB07279
0.5263 Lucitanib DB11845
0.5224 Fipexide DB13790
0.5211 Cinchocaine DB00527
0.5072 Dofequidar DB14067
0.5032 PF-06650833 DB15143
0.5000 3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide DB04378
0.5000 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.5000 Bavisant DB12299
0.4965 K-134 DB12685
0.4932 Rebamipide DB11656
0.4915 Acridine Carboxamide DB11880
0.4870 4-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide DB04373