iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 675

Identifiers

  • Canonical SMILES: 
    C[C@@H](Oc1cccc(C)c1C)C(=O)N1CCN(C[C@H]1C)C(=O)c1ccccc1
  • IUPAC name: 
    (2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2,3-dimethylphenoxy)propan-1-one
  • InChi: 
    InChI=1S/C23H28N2O3/c1-16-9-8-12-21(18(16)3)28-19(4)22(26)25-14-13-24(15-17(25)2)23(27)20-10-6-5-7-11-20/h5-12,17,19H,13-15H2,1-4H3/t17-,19-/m1/s1
  • InChiKey: 
    ZFLYLSQNETWPHM-IEBWSBKVSA-N

External links


168318135

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. 16

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 7.00 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 380.21 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 3.87
TPSA 49.85
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
19620004 16 ENV
P04578
Cellular assay gp120 fusion assay pEC50 (half maximal effective concentration, -log10) 7.00
Ta Structure Name Drugbank ID
0.6337 OTX-008 DB13123
0.6186 Tiropramide DB13091
0.6140 Fipexide DB13790
0.6042 Bavisant DB12299
0.5897 Flecainide DB01195
0.5878 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.5686 Itopride DB04924
0.5667 Mersalyl DB09338
0.5625 Troxipide DB13419
0.5619 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE DB08608
0.5544 Bunaftine DB13652
0.5478 Roxatidine acetate DB08806
0.5472 Trimethobenzamide DB00662
0.5454 Bephenium DB13462
0.5414 3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide DB04378