Compound 1540
Identifiers
- Canonical SMILES:
Fc1cc(Br)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c2c1
- IUPAC name:
1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-5-fluoro-1H-indol-3-yl)ethane-1,2-dione
- InChi:
InChI=1S/C21H17BrFN3O3/c22-17-11-14(23)10-15-16(12-24-18(15)17)19(27)21(29)26-8-6-25(7-9-26)20(28)13-4-2-1-3-5-13/h1-5,10-12,24H,6-9H2
- InChiKey:
SNDJBVKOLCXWPG-UHFFFAOYSA-N
External links
![]() 506243 |
![]() CHEMBL523369 |
![]() 442074 |
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 | 7.14 | HIV infectious disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 457.04 g/mol | |||
HBA | 6 | |||
HBD | 1 | |||
HBA + HBD | 7 | |||
AlogP | 3.07 | |||
TPSA | 73.48 | |||
RB | 3 |
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 |
---|---|---|---|
0.6908 | Talmapimod | DB05412 | |
0.6056 | Pruvanserin | DB13094 | |
0.5916 | LY-517717 | DB05713 | |
0.5682 | N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID | DB07952 | |
0.5547 | N-[1H-INDOL-3-YL-ACETYL]VALINE ACID | DB07953 | |
0.5525 | BMS-488043 | DB05532 | |
0.5507 | Indoramin | DB08950 | |
0.5504 | N-acetylserotonin | DB04275 | |
0.5407 | 5-Bromo-N[2-(Dimethylamino)Ethyl]-9-Aminoacridine-4-Carboxamide | DB02390 | |
0.5390 | Macimorelin | DB13074 | |
0.5373 | Melatonin | DB01065 | |
0.5355 | LTX-315 | DB12748 | |
0.5355 | Gramicidin D | DB00027 | |
0.5287 | Indibulin | DB06169 | |
0.5276 | Omiganan | DB06610 |