⚠ 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 | |
|---|---|---|---|---|
| Glycerin SCHEMBL3426756 | 0.86 | ALDH1A1 (0.39) | — | |
| SCHEMBL9249312 | 0.84 | HIF1A (0.47) | — | |
| SCHEMBL50638 | 0.84 | — | — | |
| SCHEMBL16859756 | 0.81 | — | — | |
| SCHEMBL16288075 | 0.81 | — | — | |
| SCHEMBL6435115 | 0.81 | — | — | |
| SCHEMBL28222197 | 0.81 | — | — | |
| Water SCHEMBL728694 | 0.81 | — | — | |
| Water SCHEMBL22031592 | 0.81 | — | — | |
| SCHEMBL29269061 | 0.81 | — | — |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-112939810-B | Method for synthesizing acrylonitrile by ammoxidation of acrolein | 上海师范大学 | 2023-05-16 | — | — | CN | disclosed |
| EP-3204367-A1 | IMPROVED 5-HYDROXYMETHYLFURFURAL PRODUCTION USING A MULTI-FLUORINATED ALCOHOL COMPOUND | Vorlop, Klaus-Dieter (DE) | 2017-08-16 | — | — | EP | disclosed |
| WO-2016055608-A1 | IMPROVED 5-HYDROXYMETHYLFURFURAL PRODUCTION USING A MULTI-FLUORINATED ALCOHOL COMPOUND | VORLOP KLAUS-DIETER (DE) | 2016-04-14 | — | — | WO | disclosed |
| US-5015789-A | Multistage synthesis of propanediol from hydration of acrolein and hydrogenation of 3-hydroxypropionaldehyde | DEGUSSA AKTIENGESELLSCHAFT (DE) | 1991-05-14 | — | — | US | disclosed |
| EP-0412337-A2 | Method for the production of 1,3-propandiol | Degussa Aktiengesellschaft (DE) | 1991-02-13 | — | — | EP | disclosed |