⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL29361912 | 1.00 | — | — | |
| SCHEMBL29365208 | 0.71 | — | — | |
| SCHEMBL345438 | 0.71 | — | — | |
| SCHEMBL7813778 | 0.70 | ALDH1A1 (0.42) | — | |
| SCHEMBL1429441 | 0.70 | CA3 (0.42) | — | |
| SCHEMBL530766 | 0.69 | CA1 (0.35) | — | |
| SCHEMBL8038315 | 0.67 | CES2 (0.36) | — | |
| Chloromethane SCHEMBL28790434 | 0.66 | DPP4 (0.39) | — | |
| Bromide SCHEMBL9341518 | 0.65 | CES2 (0.34) | — | |
| SCHEMBL28897585 | 0.65 | CA1 (0.33) | — |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-113979853-A | Preparation method of (S) -3-hydroxy-4- (2,4, 5-trifluorophenyl) butyric acid | 上海科利生物医药有限公司 | 2022-01-28 | — | — | CN | claimed |
| US-8710255-B2 | Sitagliptin intermediate compounds, preparation methods and uses thereof | ZHEJIANG JIUZHOU PHARMACEUTICAL CO., LTD. (CN) | 2014-04-29 | — | — | US | claimed |
| EP-2551259-A1 | SITAGLIPTIN INTERMEDIATE COMPOUNDS, PREPARATION METHODS AND USES THEREOF | Zhejiang Jiuzhou Pharmaceutical Co., Ltd. (CN) | 2013-01-30 | — | — | EP | claimed |
| US-20130012735-A1 | SITAGLIPTIN INTERMEDIATE COMPOUNDS, PREPARATION METHODS AND USES THEREOF | ZHEJIANG JIUZHOU PHARMACEAUTICAL CO., LTD. (CN) | 2013-01-10 | — | — | US | claimed |
| CN-113979853-A | Preparation method of (S) -3-hydroxy-4- (2,4, 5-trifluorophenyl) butyric acid | 上海科利生物医药有限公司 | 2022-01-28 | — | — | CN | disclosed |
| EP-2397141-A1 | Process for the synthesis of beta-amino acids and derivatives thereof | LEK Pharmaceuticals d.d. (SI) | 2011-12-21 | — | — | EP | disclosed |