iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1196

Identifiers

  • Canonical SMILES: 
    CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(C[C@H]2C)c2n[nH]c3ccccc23)cn1
  • IUPAC name: 
    5-[(2S)-1-[(2R)-4-(1H-indazol-3-yl)-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide
  • InChi: 
    InChI=1S/C23H28N6O4/c1-14-13-28(21-16-7-5-6-8-17(16)26-27-21)9-10-29(14)23(31)15(2)33-20-12-25-18(22(30)24-3)11-19(20)32-4/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,24,30)(H,26,27)/t14-,15+/m1/s1
  • InChiKey: 
    GWUMOYRYGZWMSL-CABCVRRESA-N

External links


45487324
CHEMBL571612
24634159

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. 31

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 7.38 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 1.66
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 31 ENV
P04578
Cellular assay gp160 fusion assay pEC50 (half maximal effective concentration, -log10) 7.38
Ta Structure Name Drugbank ID
0.5152 Atevirdine DB12264
0.4720 Lecozotan DB12540
0.4629 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
0.4600 Rebastinib DB13005
0.4523 CM-4307 DB15414
0.4523 Sorafenib DB00398
0.4507 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide DB06938
0.4505 Vesnarinone DB12082
0.4492 Tamatinib DB07159
0.4491 AZD-4547 DB12247
0.4469 Entrectinib DB11986
0.4455 Doxazosin DB00590
0.4419 E-6005 DB12776
0.4387 Delavirdine DB00705
0.4381 Regorafenib DB08896