iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1272

Identifiers

  • Canonical SMILES: 
    CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(C[C@H]2C)c2ncccn2)cn1
  • IUPAC name: 
    4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-pyrimidin-2-ylpiperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide
  • InChi: 
    InChI=1S/C20H26N6O4/c1-13-12-25(20-22-6-5-7-23-20)8-9-26(13)19(28)14(2)30-17-11-24-15(18(27)21-3)10-16(17)29-4/h5-7,10-11,13-14H,8-9,12H2,1-4H3,(H,21,27)/t13-,14+/m1/s1
  • InChiKey: 
    QIBJARFLROBPQO-KGLIPLIRSA-N

External links


45487396
CHEMBL586038
24642565

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. 29

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 7.15 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 414.20 g/mol
HBA 10
HBD 1
HBA + HBD 11
AlogP 0.50
TPSA 109.78
RB 6
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 29 ENV
P04578
Cellular assay gp160 fusion assay pEC50 (half maximal effective concentration, -log10) 7.15
Ta Structure Name Drugbank ID
0.5000 Atevirdine DB12264
0.4948 Doxazosin DB00590
0.4700 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide DB06938
0.4516 N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide DB08351
0.4493 Lecozotan DB12540
0.4416 Terazosin DB01162
0.4390 E-6005 DB12776
0.4343 ORM-13070 C-11 DB15324
0.4342 Tamatinib DB07159
0.4328 Piribedil DB12478
0.4210 Roxadustat DB04847
0.4197 CM-4307 DB15414
0.4197 Sorafenib DB00398
0.4195 Prazosin DB00457
0.4184 USL-311 DB15265