iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 810

Identifiers

  • Canonical SMILES: 
    C[C@@H](Oc1cccc2ccncc12)C(=O)N1CCN(C[C@H]1C)C(=O)c1ccccc1
  • IUPAC name: 
    1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-isoquinolin-8-yloxypropan-1-one
  • InChi: 
    InChI=1S/C24H25N3O3/c1-17-16-26(24(29)20-7-4-3-5-8-20)13-14-27(17)23(28)18(2)30-22-10-6-9-19-11-12-25-15-21(19)22/h3-12,15,17-18H,13-14,16H2,1-2H3/t17-,18-/m1/s1
  • InChiKey: 
    GEHLHDMDLCPKIW-QZTJIDSGSA-N

External links


168318071
24634717

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. 9

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 6.24 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 9 ENV
P04578
Cellular assay gp160 fusion assay pEC50 (half maximal effective concentration, -log10) 6.24
Ta Structure Name Drugbank ID
0.6306 N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide DB07274
0.5968 Dofequidar DB14067
0.5952 Tiropramide DB13091
0.5820 Lucitanib DB11845
0.5725 Cinchocaine DB00527
0.5714 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE DB07279
0.5472 Bavisant DB12299
0.5397 Fipexide DB13790
0.5370 Acridine Carboxamide DB11880
0.5217 OTX-008 DB13123
0.5148 Bunaftine DB13652
0.5141 3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide DB04378
0.5139 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.5130 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE DB08608
0.5091 Nicaraven DB06397