iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 212

Identifiers

  • Canonical SMILES: 
    C[C@@H](Oc1cccc2[nH]nc(C)c12)C(=O)N1CCN(C[C@H]1C)C(=O)c1ccccc1
  • IUPAC name: 
    (2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(3-methyl-2H-indazol-4-yl)oxy]propan-1-one
  • InChi: 
    InChI=1S/C23H26N4O3/c1-15-14-26(23(29)18-8-5-4-6-9-18)12-13-27(15)22(28)17(3)30-20-11-7-10-19-21(20)16(2)24-25-19/h4-11,15,17H,12-14H2,1-3H3,(H,24,25)/t15-,17-/m1/s1
  • InChiKey: 
    JHVGTAQPCZXVSX-NVXWUHKLSA-N

External links


168318250
24635188

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. 5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 7.80 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 406.20 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 2.30
TPSA 78.53
RB 4
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 5 ENV
P04578
Cellular assay gp160 fusion assay pEC50 (half maximal effective concentration, -log10) 7.80
Ta Structure Name Drugbank ID
0.5746 Facinicline DB05586
0.5474 Tiropramide DB13091
0.5298 Fipexide DB13790
0.5175 Cinchocaine DB00527
0.5114 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE DB07279
0.5000 Flecainide DB01195
0.4966 Alizapride DB01425
0.4957 Bavisant DB12299
0.4898 Granisetron DB00889
0.4892 N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide DB07307
0.4880 OTX-008 DB13123
0.4870 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.4851 Roxatidine acetate DB08806
0.4848 Troxipide DB13419
0.4836 Itopride DB04924