iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1373

Identifiers

  • Canonical SMILES: 
    CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(C[C@H]2C)c2nccc3cnccc23)cn1
  • InChi: 
    InChI=1S/C24H28N6O4/c1-15-14-29(22-18-6-7-26-12-17(18)5-8-27-22)9-10-30(15)24(32)16(2)34-21-13-28-19(23(31)25-3)11-20(21)33-4/h5-8,11-13,15-16H,9-10,14H2,1-4H3,(H,25,31)/t15-,16+/m1/s1
  • InChiKey: 
    ILRZGXUOQBZBAD-CVEARBPZSA-N

External links


168317985

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. 37

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 464.22 g/mol
HBA 10
HBD 1
HBA + HBD 11
AlogP 0.89
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 37 ENV
P04578
Cellular assay gp160 fusion assay pEC50 (half maximal effective concentration, -log10) 7.54
Ta Structure Name Drugbank ID
0.5882 Atevirdine DB12264
0.5000 Lecozotan DB12540
0.4950 Delavirdine DB00705
0.4721 USL-311 DB15265
0.4641 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide DB06938
0.4581 ORM-13070 C-11 DB15324
0.4528 Sonidegib DB09143
0.4500 Vesnarinone DB12082
0.4450 Doxazosin DB00590
0.4279 E-6005 DB12776
0.4244 Tamatinib DB07159
0.4229 CM-4307 DB15414
0.4229 Sorafenib DB00398
0.4221 Ensartinib DB14860
0.4191 X-396 DB13104