iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1029

Identifiers

  • Canonical SMILES: 
    C[C@@H](Oc1cccc2[nH]c(C)nc12)C(=O)N1CCN(C[C@H]1C)C(=O)c1ccccc1
  • IUPAC name: 
    1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1H-benzimidazol-4-yl)oxy]propan-1-one
  • InChi: 
    InChI=1S/C23H26N4O3/c1-15-14-26(23(29)18-8-5-4-6-9-18)12-13-27(15)22(28)16(2)30-20-11-7-10-19-21(20)25-17(3)24-19/h4-11,15-16H,12-14H2,1-3H3,(H,24,25)/t15-,16-/m1/s1
  • InChiKey: 
    NEHXLWBZDUOFAT-HZPDHXFCSA-N

External links


168318104
24633845

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. 4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 6.08 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 406.20 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 2.26
TPSA 78.53
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 4 ENV
P04578
Cellular assay gp160 fusion assay pEC50 (half maximal effective concentration, -log10) 6.08
Ta Structure Name Drugbank ID
0.4902 Tiropramide DB13091
0.4857 Doxazosin DB00590
0.4724 N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide DB08351
0.4667 Lucitanib DB11845
0.4658 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE DB07279
0.4648 N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide DB07274
0.4630 Bopindolol DB08807
0.4610 Dofequidar DB14067
0.4562 Cinchocaine DB00527
0.4470 Bavisant DB12299
0.4451 5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine DB07642
0.4444 Fipexide DB13790
0.4416 2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide DB04010
0.4412 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.4407 Atevirdine DB12264