iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 777

Identifiers

  • Canonical SMILES: 
    CNC(=O)c1ccc(O[C@H](C)C(=O)N2CCN(C[C@H]2C)C(=O)c2ccccc2)c(C)c1
  • IUPAC name: 
    4-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N,3-dimethylbenzamide
  • InChi: 
    InChI=1S/C24H29N3O4/c1-16-14-20(22(28)25-4)10-11-21(16)31-18(3)23(29)27-13-12-26(15-17(27)2)24(30)19-8-6-5-7-9-19/h5-11,14,17-18H,12-13,15H2,1-4H3,(H,25,28)/t17-,18-/m1/s1
  • InChiKey: 
    LVHXMRNEIRAIDD-QZTJIDSGSA-N

External links


168318039
24635410

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. 22

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 5.54 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 423.22 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 2.44
TPSA 78.95
RB 5
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 22 ENV
P04578
Cellular assay gp120 fusion assay pEC50 (half maximal effective concentration, -log10) 5.54
Ta Structure Name Drugbank ID
0.6250 Tiropramide DB13091
0.6250 OTX-008 DB13123
0.6068 Fipexide DB13790
0.5800 Bavisant DB12299
0.5769 Itopride DB04924
0.5704 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.5702 Troxipide DB13419
0.5588 Aniracetam DB04599
0.5556 Trimethobenzamide DB00662
0.5484 Mersalyl DB09338
0.5413 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE DB08608
0.5339 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE DB07279
0.5323 Flecainide DB01195
0.5312 Bunaftine DB13652
0.5256 3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide DB04378