iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 934

Identifiers

  • Canonical SMILES: 
    CNC(=O)c1cccc(O[C@H](C)C(=O)N2CCN(C[C@H]2C)C(=O)c2ccccc2)c1C
  • IUPAC name: 
    3-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N,2-dimethylbenzamide
  • InChi: 
    InChI=1S/C24H29N3O4/c1-16-15-26(24(30)19-9-6-5-7-10-19)13-14-27(16)23(29)18(3)31-21-12-8-11-20(17(21)2)22(28)25-4/h5-12,16,18H,13-15H2,1-4H3,(H,25,28)/t16-,18-/m1/s1
  • InChiKey: 
    PBFRIJWIQVDNNX-SJLPKXTDSA-N

External links


168317918
24640354

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. 17

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 4.92 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 17 ENV
P04578
Cellular assay gp120 fusion assay pEC50 (half maximal effective concentration, -log10) 4.92
Ta Structure Name Drugbank ID
0.6167 Flecainide DB01195
0.6134 Fipexide DB13790
0.6000 Itopride DB04924
0.5913 Troxipide DB13419
0.5872 OTX-008 DB13123
0.5862 CC-220 DB12101
0.5794 Tiropramide DB13091
0.5780 Trimethobenzamide DB00662
0.5678 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE DB07279
0.5577 Bavisant DB12299
0.5540 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.5500 Roxatidine acetate DB08806
0.5454 Cinchocaine DB00527
0.5312 Mersalyl DB09338
0.5300 Etamivan DB08989