iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1502

Identifiers

  • Canonical SMILES: 
    CNc1nccc2c(O[C@@H](C)C(=O)N3CCN(C[C@H]3C)C(=O)c3ccccc3)cccc12
  • IUPAC name: 
    (2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[1-(methylamino)isoquinolin-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)12-13-27-23(21)26-3/h4-13,17-18H,14-16H2,1-3H3,(H,26,27)/t17-,18+/m1/s1
  • InChiKey: 
    BLPQMGAJZGMMOM-MSOLQXFVSA-N

External links


45487365
CHEMBL569457
24632429

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. 24

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 7.21 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 2.69
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 24 ENV
P04578
Cellular assay gp160 fusion assay pEC50 (half maximal effective concentration, -log10) 7.21
Ta Structure Name Drugbank ID
0.5513 Atevirdine DB12264
0.5476 N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide DB07274
0.5357 Tiropramide DB13091
0.5344 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE DB07279
0.5298 Lecozotan DB12540
0.5276 Mepyramine DB06691
0.5153 Doxazosin DB00590
0.5133 N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide DB08351
0.5110 Lucitanib DB11845
0.5072 Fipexide DB13790
0.5068 Cinchocaine DB00527
0.4930 Dofequidar DB14067
0.4907 PF-06650833 DB15143
0.4884 N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline DB07260
0.4876 ORM-13070 C-11 DB15324