⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL11169143 | 0.67 | — | — | |
| SCHEMBL3658102 | 0.67 | LMNA (0.31) | — | |
| SCHEMBL4242612 | 0.67 | — | — | |
| SCHEMBL11661999 | 0.64 | MAPT (0.31) | — | |
| SCHEMBL17995252 | 0.62 | MAPT (0.30) | — | |
| SCHEMBL11804151 | 0.60 | ALDH1A1 (0.31) | — | |
| SCHEMBL31455588 | 0.60 | MAPT (0.33) | — | |
| SCHEMBL31455072 | 0.60 | APLNR (0.36) | — | |
| SCHEMBL2691041 | 0.59 | — | — | |
| SCHEMBL2706623 | 0.59 | SMN1; SMN2 (0.38) | — |
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 9 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1284971-A2 | PROCESS FOR THE PREPARATION OF BETA-ISOPHORONE EPOXIDE | Degussa AG (DE) | 2003-02-26 | — | — | EP | claimed |
| US-6482964-B1 | Process for the preparation of β-isophorone epoxide | DEGUSSA AG (DE) | 2002-11-19 | — | — | US | claimed |
| WO-2001087868-A2 | PROCESS FOR THE PREPARATION OF β-ISOPHORONE EPOXIDE | DEGUSSA AG (DE) | 2001-11-22 | — | — | WO | claimed |
| EP-3330247-B1 | CATALYTIC OXIDATION OF 3,5,5-TRIMETHYLCYCLOHEXA-3-ENE-1-ONE (BETA-ISOPHORONE) WITH HYDROGEN PEROXIDE TO 2,6,6-TRIMETHYL-2-CYCLOHEXENE-1,4-DION (KETO ISOPHORONE) | EVONIK DEGUSSA GMBH (DE) | 2019-05-08 | — | — | EP | disclosed |
| US-20180155264-A1 | CATALYTIC OXIDATION OF 3,5,5-TRIMETHYLCYCLOHEXA-3-ENE-1-ONE (ß-ISOPHORONE) WITH HYDROGEN PEROXIDE TO AFFORD 2,6,6-TRIMETHYL-2-CYCLOHEXENE-1,4-DIONE (KETO-ISOPHORONE) | EVONIK DEGUSSA GMBH (DE) | 2018-06-07 | — | — | US | disclosed |
| US-20180155264-A1 | CATALYTIC OXIDATION OF 3,5,5-TRIMETHYLCYCLOHEXA-3-ENE-1-ONE (ß-ISOPHORONE) WITH HYDROGEN PEROXIDE TO AFFORD 2,6,6-TRIMETHYL-2-CYCLOHEXENE-1,4-DIONE (KETO-ISOPHORONE) | EVONIK DEGUSSA GMBH (DE) | 2018-06-07 | — | — | US | disclosed |
| EP-1284971-A2 | PROCESS FOR THE PREPARATION OF BETA-ISOPHORONE EPOXIDE | Degussa AG (DE) | 2003-02-26 | — | — | EP | disclosed |
| US-6482964-B1 | Process for the preparation of β-isophorone epoxide | DEGUSSA AG (DE) | 2002-11-19 | — | — | US | disclosed |
| WO-2001087868-A2 | PROCESS FOR THE PREPARATION OF β-ISOPHORONE EPOXIDE | DEGUSSA AG (DE) | 2001-11-22 | — | — | WO | disclosed |