⚠ 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 | |
|---|---|---|---|---|
| Trifluoroacetic Acid SCHEMBL29196531 | 0.80 | ALDH1A1 (0.38) | — | |
| Trifluoroacetic Acid SCHEMBL29196532 | 0.80 | ALDH1A1 (0.38) | — | |
| SCHEMBL3351759 | 0.75 | — | — | |
| SCHEMBL5162473 | 0.75 | — | — | |
| Trifluoroacetic Acid SCHEMBL7814389 | 0.73 | ALDH1A1 (0.44) | — | |
| Trifluoroacetic Acid SCHEMBL2484766 | 0.73 | ALDH1A1 (0.44) | — | |
| Trifluoroacetic Acid SCHEMBL30657022 | 0.73 | — | — | |
| Trifluoroacetic Acid SCHEMBL4598430 | 0.73 | — | — | |
| Trifluoroacetic Acid SCHEMBL474 | 0.73 | — | — | |
| SCHEMBL30843031 | 0.73 | — | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-9598340-B2 | Metal-catalyzed coupling of aryl and vinyl halides with alpha, alpha-difluorocarbonyl compounds | THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) | 2017-03-21 | — | — | US | disclosed |
| US-20160052854-A1 | METAL-CATALYZED COUPLING OF ARYL AND VINYL HALIDES WITH ALPHA, ALPHA-DIFLUOROCARBONYL COMPOUNDS | NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT | 2016-02-25 | — | — | US | disclosed |
| WO-2014165861-A1 | METAL-CATALYZED COUPLING OF ARYL AND VINYL HALIDES WITH ALPHA, ALPHA-DIFLUOROCARBONYL COMPOUNDS | THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) | 2014-10-09 | — | — | WO | disclosed |