⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL6064 | 0.85 | — | — | |
| SCHEMBL2646596 | 0.82 | ALDH1A1 (0.30) | — | |
| SCHEMBL120534 | 0.82 | — | — | |
| SCHEMBL8041320 | 0.82 | — | — | |
| SCHEMBL11144949 | 0.82 | ALDH1A1 (0.30) | — | |
| SCHEMBL1600341 | 0.82 | — | — | |
| SCHEMBL11148671 | 0.82 | ALDH1A1 (0.30) | — | |
| SCHEMBL351952 | 0.82 | — | — | |
| Water SCHEMBL2062906 | 0.82 | — | — | |
| Water SCHEMBL458509 | 0.79 | — | — |
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-1087932-A1 | CATALYTIC TITANIUM (IV) OXIDE INDUCED GEMINAL ASYMMETRIC DIALKYLATION OF CARBOXYLIC ACID AMIDES | Merck Patent GmbH (DE) | 2001-04-04 | — | — | EP | disclosed |
| EP-1087928-A1 | CATALYTIC TITANIUM(IV) OXIDE INDUCED GEMINAL SYMMETRIC DIALKYLATION OF CARBOXYLIC ACID AMIDES | MERCK PATENT GmbH (DE) | 2001-04-04 | — | — | EP | disclosed |
| WO-1999065859-A1 | CATALYTIC TITANIUM(IV) OXIDE INDUCED GEMINAL SYMMETRIC DIALKYLATION OF CARBOXYLIC ACID AMIDES | MERCK PATENT GMBH (DE) | 1999-12-23 | — | — | WO | disclosed |
| WO-1999065857-A1 | CATALYTIC TITANIUM (IV) OXIDE INDUCED GEMINAL ASYMMETRIC DIALKYLATION OF CARBOXYLIC ACID AMIDES | MERCK PATENT GMBH (DE) | 1999-12-23 | — | — | WO | disclosed |