iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1194

Identifiers

  • Canonical SMILES: 
    C[C@H](Oc1cccc2nc(ccc12)N(C)C)C(=O)N1CCN(C[C@H]1C)C(=O)c1ccccc1
  • IUPAC name: 
    (2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-(dimethylamino)quinolin-5-yl]oxypropan-1-one
  • InChi: 
    InChI=1S/C26H30N4O3/c1-18-17-29(26(32)20-9-6-5-7-10-20)15-16-30(18)25(31)19(2)33-23-12-8-11-22-21(23)13-14-24(27-22)28(3)4/h5-14,18-19H,15-17H2,1-4H3/t18-,19+/m1/s1
  • InChiKey: 
    RTDHPLYJBCQAII-MOPGFXCFSA-N

External links


45487364
CHEMBL571244
24633316

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. 23

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 5.49 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 446.23 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 3.71
TPSA 65.98
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 23 ENV
P04578
Cellular assay gp160 fusion assay pEC50 (half maximal effective concentration, -log10) 5.49
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