iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 816

Identifiers

  • Canonical SMILES: 
    CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(C[C@H]2C)c2nccc3[nH]ncc23)cn1
  • IUPAC name: 
    4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(1H-pyrazolo[4,3-c]pyridin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide
  • InChi: 
    InChI=1S/C22H27N7O4/c1-13-12-28(20-15-10-26-27-16(15)5-6-24-20)7-8-29(13)22(31)14(2)33-19-11-25-17(21(30)23-3)9-18(19)32-4/h5-6,9-11,13-14H,7-8,12H2,1-4H3,(H,23,30)(H,26,27)/t13-,14+/m1/s1
  • InChiKey: 
    CMKHEDIXVQQCOC-KGLIPLIRSA-N

External links


45487381
CHEMBL566450
24631774

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. 34

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 7.62 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 453.21 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 0.00
TPSA 125.57
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 34 ENV
P04578
Cellular assay gp160 fusion assay pEC50 (half maximal effective concentration, -log10) 7.62
Ta Structure Name Drugbank ID
0.5487 Atevirdine DB12264
0.4953 Lecozotan DB12540
0.4750 USL-311 DB15265
0.4689 Delavirdine DB00705
0.4619 Doxazosin DB00590
0.4612 ORM-13070 C-11 DB15324
0.4576 Tamatinib DB07159
0.4465 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide DB06938
0.4390 Vesnarinone DB12082
0.4378 E-6005 DB12776
0.4335 CM-4307 DB15414
0.4335 Sorafenib DB00398
0.4292 Sonidegib DB09143
0.4280 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE DB07059
0.4272 Regorafenib DB08896