Compound 1527
Identifiers
- Canonical SMILES:
COc1ccc(C#N)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12
- IUPAC name:
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carbonitrile
- InChi:
InChI=1S/C23H20N4O4/c1-31-18-8-7-16(13-24)20-19(18)17(14-25-20)21(28)23(30)27-11-9-26(10-12-27)22(29)15-5-3-2-4-6-15/h2-8,14,25H,9-12H2,1H3
- InChiKey:
RNMYUFIGZVGQLQ-UHFFFAOYSA-N
External links
![]() 44573588 |
![]() CHEMBL522345 |
![]() 24719186 |
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 | 11.22 | HIV infectious disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 416.15 g/mol | |||
HBA | 8 | |||
HBD | 1 | |||
HBA + HBD | 9 | |||
AlogP | 1.86 | |||
TPSA | 106.50 | |||
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 |
---|---|---|---|
0.6897 | BMS-488043 | DB05532 | |
0.6221 | Timcodar | DB12761 | |
0.6168 | Talmapimod | DB05412 | |
0.5985 | Melatonin | DB01065 | |
0.5855 | Pruvanserin | DB13094 | |
0.5699 | Varespladib | DB11909 | |
0.5608 | Varespladib methyl | DB05737 | |
0.5547 | N-acetylserotonin | DB04275 | |
0.5520 | LY-517717 | DB05713 | |
0.5506 | Oxypertine | DB13403 | |
0.5490 | N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide | DB08190 | |
0.5474 | 5-Methoxy-N,N-diisopropyltryptamine | DB01441 | |
0.5470 | 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide | DB07981 | |
0.5470 | 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide | DB07984 | |
0.5434 | Piromelatine | DB12288 |