iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 788

Identifiers

  • Canonical SMILES: 
    C[C@@H](Oc1cccc2n(C)nc(C)c12)C(=O)N1CCN(C[C@H]1C)C(=O)c1ccccc1
  • IUPAC name: 
    1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1,3-dimethylindazol-4-yl)oxypropan-1-one
  • InChi: 
    InChI=1S/C24H28N4O3/c1-16-15-27(24(30)19-9-6-5-7-10-19)13-14-28(16)23(29)18(3)31-21-12-8-11-20-22(21)17(2)25-26(20)4/h5-12,16,18H,13-15H2,1-4H3/t16-,18-/m1/s1
  • InChiKey: 
    UHTMFBRGCDQTSQ-SJLPKXTDSA-N

External links


168318074
24642332

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. 6

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 7.82 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 420.22 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 2.43
TPSA 67.67
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 6 ENV
P04578
Cellular assay gp160 fusion assay pEC50 (half maximal effective concentration, -log10) 7.82
Ta Structure Name Drugbank ID
0.5674 Facinicline DB05586
0.5267 Granisetron DB00889
0.5206 Tiropramide DB13091
0.5035 Fipexide DB13790
0.4966 Flecainide DB01195
0.4938 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.4936 Alizapride DB01425
0.4837 Cinchocaine DB00527
0.4752 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE DB07279
0.4718 Roxatidine acetate DB08806
0.4716 AZD-5423 DB12280
0.4714 Troxipide DB13419
0.4713 N-Allyl-6-{[3-(4-bromophenyl)-1-methyl-1H-indazol-6-yl]oxy}-N-methyl-1-hexanamine DB03888
0.4567 Bavisant DB12299
0.4564 N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide DB07307