⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL16774650 | 0.67 | — | — | |
| SCHEMBL12283650 | 0.64 | — | — | |
| SCHEMBL6712052 | 0.62 | — | — | |
| SCHEMBL6563125 | 0.62 | — | — | |
| Bicarbonate SCHEMBL28061950 | 0.61 | CA1 (0.33) | — | |
| SCHEMBL29213684 | 0.60 | — | — | |
| Oxalic Acid SCHEMBL28782730 | 0.59 | KDM4E (0.31) | — | |
| Acetic Acid SCHEMBL26656964 | 0.59 | FFAR3 (0.44) | — | |
| SCHEMBL20759385 | 0.58 | — | — | |
| SCHEMBL28228799 | 0.58 | — | — |
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 15 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0999206-B1 | Process for producing alpha cyano acetic acid esters | BASF AG (DE) | 2002-09-18 | — | — | EP | claimed |
| EP-0985668-B1 | Process for preparation of 1,3-dimethyl-imidazolium-4-carboxylate | BASF AG (DE) | 2001-11-07 | — | — | EP | claimed |
| US-6175019-B1 | BY REACTING 1-METHYLIMIDAZOLE WITH DIMETHYL CARBONATE; COMPOUND USEFUL AS CATALYST FOR PRODUCTION OF ISOPHORONENITRILE (IPN) FROM ISOPHORONE AND HYDROGEN CYANIDE | BASF AKTIENGESELLSCHAFT (DE) | 2001-01-16 | — | — | US | claimed |
| US-6130347-A | REACTING MONOCHLOROACETIC ESTER WITH HYDROGEN CYANIDE IN BASE PRESENCE; CYANATION | BASF AKTIENGESELLSCHAFT (DE) | 2000-10-10 | — | — | US | claimed |
| US-9187412-B2 | Process for preparing 3-cyano-3,5,5-trimethylcyclohexanone | EVONIK DEGUSSA GMBH (DE) | 2015-11-17 | — | — | US | disclosed |
| US-9085506-B2 | Process for preparing 3-aminomethyl-3,5,5-trimethylcyclohexylamine | EVONIK DEGUSSA GMBH (DE) | 2015-07-21 | — | — | US | disclosed |
| US-20140114085-A1 | PROCESS FOR PREPARING 3-CYANO-3,5,5-TRIMETHYLCYCLOHEXANONE | EVONIK DEGUSSA GMBH (DE) | 2014-04-24 | — | — | US | disclosed |
| US-20130253226-A1 | PROCESS FOR PREPARING 3-AMINOMETHYL-3,5,5-TRIMETHYLCYCLOHEXYLAMINE | EVONIK DEGUSSA GMBH (DE) | 2013-09-26 | — | — | US | disclosed |
| EP-0985668-B1 | Process for preparation of 1,3-dimethyl-imidazolium-4-carboxylate | BASF AG (DE) | 2001-11-07 | — | — | EP | disclosed |
| US-6175019-B1 | BY REACTING 1-METHYLIMIDAZOLE WITH DIMETHYL CARBONATE; COMPOUND USEFUL AS CATALYST FOR PRODUCTION OF ISOPHORONENITRILE (IPN) FROM ISOPHORONE AND HYDROGEN CYANIDE | BASF AKTIENGESELLSCHAFT (DE) | 2001-01-16 | — | — | US | disclosed |
| US-6175019-B1 | BY REACTING 1-METHYLIMIDAZOLE WITH DIMETHYL CARBONATE; COMPOUND USEFUL AS CATALYST FOR PRODUCTION OF ISOPHORONENITRILE (IPN) FROM ISOPHORONE AND HYDROGEN CYANIDE | BASF AKTIENGESELLSCHAFT (DE) | 2001-01-16 | — | — | US | disclosed |
| US-6175019-B1 | BY REACTING 1-METHYLIMIDAZOLE WITH DIMETHYL CARBONATE; COMPOUND USEFUL AS CATALYST FOR PRODUCTION OF ISOPHORONENITRILE (IPN) FROM ISOPHORONE AND HYDROGEN CYANIDE | BASF AKTIENGESELLSCHAFT (DE) | 2001-01-16 | — | — | US | disclosed |
| US-6130347-A | REACTING MONOCHLOROACETIC ESTER WITH HYDROGEN CYANIDE IN BASE PRESENCE; CYANATION | BASF AKTIENGESELLSCHAFT (DE) | 2000-10-10 | — | — | US | disclosed |
| EP-0985668-A1 | Process for preparation of 1,3-dimethyl-imidazolium-4-carboxylate | BASF AKTIENGESELLSCHAFT (DE) | 2000-03-15 | — | — | EP | disclosed |
| US-6022988-A | Preparation of 3-cyano-3, 5, 5-trimethylcyclohexanone | BASF AKTIENGESELLSCHAFT (DE) | 2000-02-08 | — | — | US | disclosed |