iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1516

Identifiers

  • Canonical SMILES: 
    C[C@@H](Oc1cccc2ccccc12)C(=O)N1CCN(C[C@H]1C)C(=O)c1ccccc1
  • IUPAC name: 
    1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-naphthalen-1-yloxypropan-1-one
  • InChi: 
    InChI=1S/C25H26N2O3/c1-18-17-26(25(29)21-10-4-3-5-11-21)15-16-27(18)24(28)19(2)30-23-14-8-12-20-9-6-7-13-22(20)23/h3-14,18-19H,15-17H2,1-2H3/t18-,19-/m1/s1
  • InChiKey: 
    WHKQWNUTAKNCOO-RTBURBONSA-N

External links


168317959
24635395

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. 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 6.91 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 402.19 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 3.84
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
19632839 7 ENV
P04578
Cellular assay gp160 fusion assay pEC50 (half maximal effective concentration, -log10) 6.91
Ta Structure Name Drugbank ID
0.6577 Tiropramide DB13091
0.6517 Bavisant DB12299
0.6238 Fipexide DB13790
0.6190 Bunaftine DB13652
0.6122 OTX-008 DB13123
0.6020 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE DB08608
0.5926 Bephenium DB13462
0.5773 Itopride DB04924
0.5745 Lacosamide DB06218
0.5703 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.5701 Troxipide DB13419
0.5638 Moclobemide DB01171
0.5619 PF-04418948 DB12024
0.5603 Mersalyl DB09338
0.5579 Aniracetam DB04599