Compound 189
Identifiers
- Canonical SMILES:
COc1cccc2c(c[nH]c12)C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1
- IUPAC name:
1-(4-benzoylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)ethane-1,2-dione
- InChi:
InChI=1S/C22H21N3O4/c1-29-18-9-5-8-16-17(14-23-19(16)18)20(26)22(28)25-12-10-24(11-13-25)21(27)15-6-3-2-4-7-15/h2-9,14,23H,10-13H2,1H3
- InChiKey:
WLXUTNUITKXLOB-UHFFFAOYSA-N
External links
506231 |
CHEMBL523372 |
442062 |
External search
Bibliography (1)
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
0 | 1 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
CD4 / gp120 | 8.18 | HIV infectious disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 391.15 g/mol | |||
HBA | 7 | |||
HBD | 1 | |||
HBA + HBD | 8 | |||
AlogP | 2.00 | |||
TPSA | 82.71 | |||
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 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.7222 | BMS-488043 | DB05532 | |
0.6585 | Melatonin | DB01065 | |
0.6242 | Talmapimod | DB05412 | |
0.6230 | N-acetylserotonin | DB04275 | |
0.6016 | 5-Methoxy-N,N-diisopropyltryptamine | DB01441 | |
0.6000 | LY-517717 | DB05713 | |
0.5904 | Timcodar | DB12761 | |
0.5892 | N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID | DB07952 | |
0.5857 | N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide | DB08190 | |
0.5854 | 5-methoxy-N,N-dimethyltryptamine | DB14010 | |
0.5746 | N-[1H-INDOL-3-YL-ACETYL]VALINE ACID | DB07953 | |
0.5652 | Piromelatine | DB12288 | |
0.5588 | Indoramin | DB08950 | |
0.5540 | Oxypertine | DB13403 | |
0.5497 | 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide | DB07981 |