Compound 13
Identifiers
- Canonical SMILES:
Fc1ccc(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-fluoro-1H-indole-7-carbonitrile
- InChi:
InChI=1S/C22H17FN4O3/c23-17-7-6-15(12-24)19-18(17)16(13-25-19)20(28)22(30)27-10-8-26(9-11-27)21(29)14-4-2-1-3-5-14/h1-7,13,25H,8-11H2
- InChiKey:
DYQVCZDEOGDGHY-UHFFFAOYSA-N
External links
20791246 |
CHEMBL495004 |
19627883 |
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 | 8.72 | HIV infectious disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 404.13 g/mol | |||
HBA | 7 | |||
HBD | 1 | |||
HBA + HBD | 8 | |||
AlogP | 2.16 | |||
TPSA | 97.27 | |||
RB | 3 |