⚠ Novel chemotype — no close known analogue (best Tanimoto < 0.3). Unexplored chemical space relative to ChEMBL.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| Hexane SCHEMBL4682339 | 0.94 | TSHR (0.46) | — | |
| Butane SCHEMBL583590 | 0.87 | — | — | |
| Propane SCHEMBL1420935 | 0.83 | — | — | |
| Ethyl Chloride SCHEMBL1818082 | 0.80 | — | — | |
| Pentane SCHEMBL8157918 | 0.78 | — | — | |
| Alcohol SCHEMBL9644499 | 0.78 | — | — | |
| Pentane SCHEMBL27497697 | 0.76 | — | — | |
| Chloromethane SCHEMBL1814391 | 0.75 | — | — | |
| Ethane SCHEMBL108080 | 0.75 | — | — | |
| Pentane SCHEMBL28337211 | 0.75 | — | — |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2417128-A2 | 6-(3-AZA-BICYCLOÝ3.1.0¨HEX-3-YL)-2-PHENYL-PYRIMIDINES | Actelion Pharmaceuticals Ltd. (CH) | 2012-02-15 | — | — | EP | disclosed |
| WO-2010116328-A2 | 6-(3-AZA-BICYCLO[3.1.0]HEX-3-YL)-2-PHENYL-PYRIMIDINES | ACTELION PHARMACEUTICALS LTD (CH) | 2010-10-14 | — | — | WO | disclosed |
| EP-2164856-A1 | PROCESSES RELATED TO MAKING CAPECITABINE | Synthon B.V. (NL) | 2010-03-24 | — | — | EP | disclosed |
| WO-2008145403-A1 | PROCESSES RELATED TO MAKING CAPECITABINE | SYNTHON B.V. (NL) | 2008-12-04 | — | — | WO | disclosed |