iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 387

Identifiers

  • Canonical SMILES: 
    CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(C[C@H]2C)c2nccc3[nH]ccc23)cn1
  • IUPAC name: 
    4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide
  • InChi: 
    InChI=1S/C23H28N6O4/c1-14-13-28(21-16-5-7-25-17(16)6-8-26-21)9-10-29(14)23(31)15(2)33-20-12-27-18(22(30)24-3)11-19(20)32-4/h5-8,11-12,14-15,25H,9-10,13H2,1-4H3,(H,24,30)/t14-,15+/m1/s1
  • InChiKey: 
    IXLOAKYSBRSRLJ-CABCVRRESA-N

External links


45487325
CHEMBL571613
24634160

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. 32

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 7.54 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 452.22 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 1.22
TPSA 112.68
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 32 ENV
P04578
Cellular assay gp160 fusion assay pEC50 (half maximal effective concentration, -log10) 7.54
Ta Structure Name Drugbank ID
0.5751 Atevirdine DB12264
0.4928 Delavirdine DB00705
0.4837 Lecozotan DB12540
0.4776 USL-311 DB15265
0.4644 Doxazosin DB00590
0.4498 ORM-13070 C-11 DB15324
0.4491 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide DB06938
0.4417 Tamatinib DB07159
0.4384 Sonidegib DB09143
0.4348 Vesnarinone DB12082
0.4338 E-6005 DB12776
0.4225 Terazosin DB01162
0.4184 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
0.4138 Rebastinib DB13005
0.4136 Tandutinib DB05465