Compound 1518
Identifiers
- Canonical SMILES:
CC(=O)Oc1ccc2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c2c1
- IUPAC name:
[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-5-yl] acetate
- InChi:
InChI=1S/C23H21N3O5/c1-15(27)31-17-7-8-20-18(13-17)19(14-24-20)21(28)23(30)26-11-9-25(10-12-26)22(29)16-5-3-2-4-6-16/h2-8,13-14,24H,9-12H2,1H3
- InChiKey:
WHVNHWUDLGRECL-UHFFFAOYSA-N
External links
![]() 506219 |
![]() CHEMBL492946 |
![]() 442050 |
External search
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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 | 6.02 | HIV infectious disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 419.15 g/mol | |||
HBA | 8 | |||
HBD | 1 | |||
HBA + HBD | 9 | |||
AlogP | 1.77 | |||
TPSA | 99.78 | |||
RB | 5 |
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 |
---|---|---|---|
0.6748 | Melatonin | DB01065 | |
0.6529 | BMS-488043 | DB05532 | |
0.6266 | Talmapimod | DB05412 | |
0.6260 | N-acetylserotonin | DB04275 | |
0.6179 | 5-Methoxy-N,N-diisopropyltryptamine | DB01441 | |
0.6046 | N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID | DB07952 | |
0.6016 | 5-methoxy-N,N-dimethyltryptamine | DB14010 | |
0.6000 | N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide | DB08190 | |
0.5928 | Timcodar | DB12761 | |
0.5916 | LY-517717 | DB05713 | |
0.5896 | N-[1H-INDOL-3-YL-ACETYL]VALINE ACID | DB07953 | |
0.5776 | Piromelatine | DB12288 | |
0.5706 | 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide | DB07981 | |
0.5706 | 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide | DB07984 | |
0.5676 | Oxypertine | DB13403 |