iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1089

Identifiers

  • Canonical SMILES: 
    CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(C[C@H]2C)c2ncnc3[nH]cnc23)cn1
  • IUPAC name: 
    4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(7H-purin-6-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide
  • InChi: 
    InChI=1S/C21H26N8O4/c1-12-9-28(19-17-18(25-10-24-17)26-11-27-19)5-6-29(12)21(31)13(2)33-16-8-23-14(20(30)22-3)7-15(16)32-4/h7-8,10-13H,5-6,9H2,1-4H3,(H,22,30)(H,24,25,26,27)/t12-,13+/m1/s1
  • InChiKey: 
    QECHPDWVPLGWDK-OLZOCXBDSA-N

External links


45487341
CHEMBL576074
24639607

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. 33

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 6.53 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 454.21 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 0.07
TPSA 138.46
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 33 ENV
P04578
Cellular assay gp160 fusion assay pEC50 (half maximal effective concentration, -log10) 6.53
Ta Structure Name Drugbank ID
0.4811 Atevirdine DB12264
0.4708 Volasertib DB12062
0.4483 N-naphthalen-1-ylmethyl-2'-[3,5-dimethoxybenzamido]-2'-deoxy-adenosine DB03331
0.4476 N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide DB07801
0.4409 2'-Deoxy-2'-[(3,5-dimethoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydro-1-naphthalenyl]adenosine DB04477
0.4395 Tandutinib DB05465
0.4369 Doxazosin DB00590
0.4348 2,4-Diamino-6-[N-(3',4',5'-Trimethoxybenzyl)-N-Methylamino]Pyrido[2,3-D]Pyrimidine DB02919
0.4303 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
0.4274 PQ-10 DB08391
0.4242 Lecozotan DB12540
0.4240 Tamatinib DB07159
0.4229 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide DB06938
0.4227 ORM-13070 C-11 DB15324
0.4202 Ribociclib DB11730