⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL27876625 | 0.88 | DRD2 (0.33) | — | |
| SCHEMBL13857857 | 0.86 | ALDH1A1 (0.32) | — | |
| SCHEMBL1504344 | 0.73 | — | — | |
| SCHEMBL1504345 | 0.73 | — | — | |
| SCHEMBL2251117 | 0.73 | — | — | |
| SCHEMBL6101209 | 0.70 | — | — | |
| SCHEMBL16556617 | 0.70 | — | — | |
| SCHEMBL6101201 | 0.70 | — | — | |
| SCHEMBL6101204 | 0.70 | — | — | |
| SCHEMBL101534 | 0.69 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| CN-102718712-B | Preparation method of 3-difluoro-methyl pyrazole-4-carboxylic acid and 3-trifluoro-methyl pyrazole-4-carboxylic acid | JIANGSU WEIER CHEMICAL CO LTD | 2015-04-29 | — | — | CN | disclosed |
| CN-102718712-A | Preparation method of 3-difluoro-methyl pyrazole-4-carboxylic acid and 3-trifluoro-methyl pyrazole-4-carboxylic acid | SHANGHAI CHEMSPEC INTERNAT LTD | 2012-10-10 | — | — | CN | disclosed |
| CN-101627015-B | Fluorine-containing pyrazolecarbonitrile derivative and method for producing the same, and fluorine-containing pyrazolecarboxylic acid derivative obtained by using the fluorine-containing pyrazolecarb and preparation method thereof | MITSUI CHEMICALS INC | 2012-02-29 | — | — | CN | disclosed |
| CN-101627015-A | Fluorine-containing pyrazolecarbonitrile derivative and method for producing the same, and fluorine-containing pyrazolecarboxylic acid derivative obtained by using the fluorine-containing pyrazolecarb | MITSUI CHEMICALS INC | 2010-01-13 | — | — | CN | disclosed |
| CN-101627008-A | 2-fluorinated acyl-3-aminoacrylonitrile derivative and method for producing the same | MITSUI CHEMICALS INC | 2010-01-13 | — | — | CN | disclosed |
| EP-0018473-B1 | PROCESS FOR THE PREPARATION OF BETA-ALKOXY-ACRYLONITRILES, 3-AMINO-ACRYLONITRILES AND 2-CYANO-VINYL ESTERS | HÜLS TROISDORF AKTIENGESELLSCHAFT (DE) | 1982-12-29 | — | — | EP | disclosed |
| EP-0018473-A1 | Process for the preparation of beta-alkoxy-acrylonitriles, 3-amino-acrylonitriles and 2-cyano-vinyl esters | HÜLS TROISDORF AKTIENGESELLSCHAFT (DE) | 1980-11-12 | — | — | EP | disclosed |