iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 624

Identifiers

  • Canonical SMILES: 
    CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(C[C@H]2C)c2nccc3ccccc23)cn1
  • IUPAC name: 
    5-[(2S)-1-[(2R)-4-isoquinolin-1-yl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide
  • InChi: 
    InChI=1S/C25H29N5O4/c1-16-15-29(23-19-8-6-5-7-18(19)9-10-27-23)11-12-30(16)25(32)17(2)34-22-14-28-20(24(31)26-3)13-21(22)33-4/h5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,26,31)/t16-,17+/m1/s1
  • InChiKey: 
    GEOXLESIBVHGGP-SJORKVTESA-N

External links


11612373
CHEMBL569621
9787127

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. 36

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 9.54 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 463.22 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 2.11
TPSA 96.89
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 36 ENV
P04578
Cellular assay gp160 fusion assay pEC50 (half maximal effective concentration, -log10) 9.54
Ta Structure Name Drugbank ID
0.5892 Atevirdine DB12264
0.5147 Lecozotan DB12540
0.4950 Delavirdine DB00705
0.4794 USL-311 DB15265
0.4724 ORM-13070 C-11 DB15324
0.4709 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide DB06938
0.4585 Doxazosin DB00590
0.4568 Vesnarinone DB12082
0.4455 Sonidegib DB09143
0.4408 E-6005 DB12776
0.4381 Roxadustat DB04847
0.4366 CM-4307 DB15414
0.4366 Sorafenib DB00398
0.4359 Tamatinib DB07159
0.4302 Mepyramine DB06691