iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 193

Identifiers

  • Canonical SMILES: 
    C[C@@H](Oc1cccc2oc(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-1,3-benzoxazol-4-yl)oxy]propan-1-one
  • InChi: 
    InChI=1S/C23H25N3O4/c1-15-14-25(23(28)18-8-5-4-6-9-18)12-13-26(15)22(27)16(2)29-19-10-7-11-20-21(19)24-17(3)30-20/h4-11,15-16H,12-14H2,1-3H3/t15-,16-/m1/s1
  • InChiKey: 
    TZXNONTVDOLQHU-HZPDHXFCSA-N

External links


168318317
24632966

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. 3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 5.69 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 407.18 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 2.32
TPSA 75.88
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 3 ENV
P04578
Cellular assay gp160 fusion assay pEC50 (half maximal effective concentration, -log10) 5.69
Ta Structure Name Drugbank ID
0.4500 Pemafibrate DB15212
0.4477 Tiropramide DB13091
0.4432 Bifeprunox DB04888
0.4372 Acebilustat DB15385
0.4286 2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL DB07009
0.4208 WIN 55212-2 DB13950
0.4082 Piromelatine DB12288
0.4074 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE DB06869
0.4051 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE DB08608
0.4033 Proglumetacin DB13527
0.3990 Lecozotan DB12540
0.3990 Abexinostat DB12565
0.3989 3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide DB04378
0.3988 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE DB07279
0.3978 5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide DB03288