iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1227

Identifiers

  • Canonical SMILES: 
    CNc1ccc2c(O[C@@H](C)C(=O)N3CCN(C[C@H]3C)C(=O)c3ccccc3)cccc2n1
  • IUPAC name: 
    (2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-(methylamino)quinolin-5-yl]oxypropan-1-one
  • InChi: 
    InChI=1S/C25H28N4O3/c1-17-16-28(25(31)19-8-5-4-6-9-19)14-15-29(17)24(30)18(2)32-22-11-7-10-21-20(22)12-13-23(26-3)27-21/h4-13,17-18H,14-16H2,1-3H3,(H,26,27)/t17-,18+/m1/s1
  • InChiKey: 
    PZGGIQGQXRBYTL-MSOLQXFVSA-N

External links


45487340
CHEMBL577958
24639321

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. 22

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 8.30 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 432.22 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 3.07
TPSA 74.77
RB 5
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 22 ENV
P04578
Cellular assay gp160 fusion assay pEC50 (half maximal effective concentration, -log10) 8.30
Ta Structure Name Drugbank ID
0.5556 N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide DB07274
0.5380 Atevirdine DB12264
0.5357 Lecozotan DB12540
0.5324 Dofequidar DB14067
0.5319 Tiropramide DB13091
0.5303 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE DB07279
0.5234 Mepyramine DB06691
0.5215 Doxazosin DB00590
0.5200 N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide DB08351
0.5182 Lucitanib DB11845
0.5137 Cinchocaine DB00527
0.5101 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile DB07002
0.4938 ORM-13070 C-11 DB15324
0.4823 Fipexide DB13790
0.4793 Bavisant DB12299