iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 876

Identifiers

  • Canonical SMILES: 
    C[C@@H](Oc1cncc2ccccc12)C(=O)N1CCN(C[C@H]1C)C(=O)c1ccccc1
  • IUPAC name: 
    1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-isoquinolin-4-yloxypropan-1-one
  • InChi: 
    InChI=1S/C24H25N3O3/c1-17-16-26(24(29)19-8-4-3-5-9-19)12-13-27(17)23(28)18(2)30-22-15-25-14-20-10-6-7-11-21(20)22/h3-11,14-15,17-18H,12-13,16H2,1-2H3/t17-,18-/m1/s1
  • InChiKey: 
    XNONUSSMFODISQ-QZTJIDSGSA-N

External links


168318041
24640216

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. 13

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 5.03 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 403.19 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 2.62
TPSA 62.74
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 13 ENV
P04578
Cellular assay gp160 fusion assay pEC50 (half maximal effective concentration, -log10) 5.03
Ta Structure Name Drugbank ID
0.5656 N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide DB07274
0.5515 Tiropramide DB13091
0.5391 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE DB07279
0.5338 Fipexide DB13790
0.5319 Cinchocaine DB00527
0.5263 Lucitanib DB11845
0.5130 Bavisant DB12299
0.5072 Dofequidar DB14067
0.5000 Pozanicline DB05458
0.4915 Acridine Carboxamide DB11880
0.4902 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.4843 PF-06650833 DB15143
0.4803 3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide DB04378
0.4800 OTX-008 DB13123
0.4768 Roxadustat DB04847