iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1148

Identifiers

  • Canonical SMILES: 
    CNC(=O)c1ccc(O[C@H](C)C(=O)N2CCN(C[C@H]2C)C(=O)c2ccccc2)c(OC)c1
  • IUPAC name: 
    4-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-3-methoxy-N-methylbenzamide
  • InChi: 
    InChI=1S/C24H29N3O5/c1-16-15-26(24(30)18-8-6-5-7-9-18)12-13-27(16)23(29)17(2)32-20-11-10-19(22(28)25-3)14-21(20)31-4/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,25,28)/t16-,17-/m1/s1
  • InChiKey: 
    OQRSXFNMNAQFEB-IAGOWNOFSA-N

External links


45485396
CHEMBL571586

External search

Bibliography (1)

Publication Name
Williams DH, Adam F, Fenwick DR, Fok-Seang J, Gardner I, Hay D, Jaiessh R, Middleton DS, Mowbray CE, Parkinson T, Perros M, Pickford C, Platts M, Randall A, Siddle D, Stephenson PT, Tran TD, Vuong H. . Discovery of a small molecule inhibitor through interference with the gp120-CD4 interaction. Bioorganic & medicinal chemistry letters. 9

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 7.77 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 439.21 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 1.76
TPSA 88.18
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
19620004 9 ENV
P04578
Cellular assay gp120 fusion assay pEC50 (half maximal effective concentration, -log10) 7.77
Ta Structure Name Drugbank ID
0.7000 Itopride DB04924
0.6818 Troxipide DB13419
0.6731 Trimethobenzamide DB00662
0.6724 Fipexide DB13790
0.6080 Tiropramide DB13091
0.5979 Etamivan DB08989
0.5680 Flecainide DB01195
0.5472 Bavisant DB12299
0.5328 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE DB07279
0.5324 Fallypride DB15167
0.5278 Aniracetam DB04599
0.5217 OTX-008 DB13123
0.5163 CC-220 DB12101
0.5161 Roxatidine acetate DB08806
0.5140 Trimetazidine DB09069