⚠ 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 | |
|---|---|---|---|---|
| Benzene SCHEMBL9833781 | 0.83 | — | — | |
| SCHEMBL453508 | 0.82 | — | — | |
| SCHEMBL25472 | 0.82 | — | — | |
| Benzene SCHEMBL322563 | 0.73 | — | — | |
| SCHEMBL6640735 | 0.71 | — | — | |
| SCHEMBL3000562 | 0.71 | — | — | |
| SCHEMBL1112944 | 0.67 | — | — | |
| SCHEMBL834526 | 0.67 | — | — | |
| SCHEMBL1540579 | 0.67 | — | — | |
| SCHEMBL1540577 | 0.67 | — | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6794530-B1 | 1,4-ADDITION OF MONOHYDRIC OR POLYHYDRIC ALCOHOLS TO ALPHA , BETA -UNSATURATED NITRILES | BASF AKTIENGESELLSCHAFT (DE) | 2004-09-21 | — | — | US | disclosed |
| EP-0934925-B1 | Process for the preparation of beta-alkoxy nitriles | BASF AG (DE) | 2002-09-25 | — | — | EP | disclosed |
| EP-0934925-A1 | Process for the preparation of beta-alkoxy nitriles | BASF AKTIENGESELLSCHAFT (DE) | 1999-08-11 | — | — | EP | disclosed |