iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 568

Identifiers

  • Canonical SMILES: 
    CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(C[C@H]2C)c2nccc3[nH]cnc23)cn1
  • IUPAC name: 
    5-[(2S)-1-[(2R)-4-(1H-imidazo[4,5-c]pyridin-4-yl)-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide
  • InChi: 
    InChI=1S/C22H27N7O4/c1-13-11-28(20-19-15(5-6-24-20)26-12-27-19)7-8-29(13)22(31)14(2)33-18-10-25-16(21(30)23-3)9-17(18)32-4/h5-6,9-10,12-14H,7-8,11H2,1-4H3,(H,23,30)(H,26,27)/t13-,14+/m1/s1
  • InChiKey: 
    XEKOYBDMUHMXBJ-KGLIPLIRSA-N

External links


45487397
CHEMBL565435
24629525

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. 35

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 0.41
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 35 ENV
P04578
Cellular assay gp160 fusion assay pEC50 (half maximal effective concentration, -log10) 7.62
Ta Structure Name Drugbank ID
0.5283 Atevirdine DB12264
0.4622 Doxazosin DB00590
0.4578 Volasertib DB12062
0.4564 BOS172722 DB15498
0.4558 Delavirdine DB00705
0.4549 Lecozotan DB12540
0.4542 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide DB06938
0.4484 ORM-13070 C-11 DB15324
0.4440 Ribociclib DB11730
0.4413 2,4-Diamino-6-[N-(3',4',5'-Trimethoxybenzyl)-N-Methylamino]Pyrido[2,3-D]Pyrimidine DB02919
0.4409 Tamatinib DB07159
0.4344 USL-311 DB15265
0.4316 BMS-911543 DB12591
0.4316 Sonidegib DB09143
0.4312 Temsavir DB14675