⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL6608456 | 0.87 | TSHR (0.46) | — | |
| SCHEMBL364981 | 0.78 | — | — | |
| SCHEMBL7092427 | 0.77 | TSHR (0.39) | — | |
| SCHEMBL27319759 | 0.75 | — | — | |
| SCHEMBL11665236 | 0.75 | — | — | |
| SCHEMBL4534649 | 0.74 | SLC1A2 (0.34) | — | |
| Bromide SCHEMBL15392853 | 0.74 | — | — | |
| Hydrochloric Acid SCHEMBL447725 | 0.74 | — | — | |
| SCHEMBL4671475 | 0.74 | — | — | |
| SCHEMBL11509221 | 0.74 | — | — |
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 7 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-4751298-A | Production of 1-(3-hydroxy-propyl)-1,4-diazepane and 1,4-bis(3,4,5-trimethoxy-benzoyloxy)-propyl-diazepane derivatives thereof | DEGUSSA AKTIENGESELLSCHAFT (DE) | 1988-06-14 | — | — | US | claimed |
| EP-0152598-B1 | Cyanomethyl-(2-cyano-ethyl)-(3-hydroxy-propyl)-amine and its use for the production of 1-(3-hydroxy-propyl)-1,4-diazepan and 1,4-bis-[3-(3,4,5-trimethoxy-benzoyloxy)-propyl]-diazepan | Degussa Aktiengesellschaft (DE) | 1988-04-20 | — | — | EP | claimed |
| EP-0152598-A1 | Cyanomethyl-(2-cyano-ethyl)-(3-hydroxy-propyl)-amine and its use for the production of 1-(3-hydroxy-propyl)-1,4-diazepan and 1,4-bis-[3-(3,4,5-trimethoxy-benzoyloxy)-propyl]-diazepan | Degussa Aktiengesellschaft (DE) | 1985-08-28 | — | — | EP | claimed |
| US-4751298-A | Production of 1-(3-hydroxy-propyl)-1,4-diazepane and 1,4-bis(3,4,5-trimethoxy-benzoyloxy)-propyl-diazepane derivatives thereof | DEGUSSA AKTIENGESELLSCHAFT (DE) | 1988-06-14 | — | — | US | disclosed |
| EP-0152598-B1 | Cyanomethyl-(2-cyano-ethyl)-(3-hydroxy-propyl)-amine and its use for the production of 1-(3-hydroxy-propyl)-1,4-diazepan and 1,4-bis-[3-(3,4,5-trimethoxy-benzoyloxy)-propyl]-diazepan | Degussa Aktiengesellschaft (DE) | 1988-04-20 | — | — | EP | disclosed |
| EP-0152598-A1 | Cyanomethyl-(2-cyano-ethyl)-(3-hydroxy-propyl)-amine and its use for the production of 1-(3-hydroxy-propyl)-1,4-diazepan and 1,4-bis-[3-(3,4,5-trimethoxy-benzoyloxy)-propyl]-diazepan | Degussa Aktiengesellschaft (DE) | 1985-08-28 | — | — | EP | disclosed |
| US-4016209-A | 3-[N'-(3-Halopropyl)-N-'-methylamino]-N,N,N-trimethyl-1-propanaminium halide and acid addition salts thereof | MERCK & CO., INC. (US) | 1977-04-05 | — | — | US | disclosed |