⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL2637369 | 1.00 | — | — | |
| SCHEMBL7164739 | 0.82 | — | — | |
| SCHEMBL7168033 | 0.81 | — | — | |
| SCHEMBL28290 | 0.75 | — | — | |
| SCHEMBL20485886 | 0.75 | — | — | |
| SCHEMBL21444376 | 0.75 | — | — | |
| SCHEMBL29640400 | 0.73 | — | — | |
| SCHEMBL28940446 | 0.73 | — | — | |
| Hydrochloric Acid SCHEMBL29243205 | 0.73 | TSHR (0.43) | — | |
| Ammonia Solution, Strong SCHEMBL28265066 | 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 |
|---|---|---|---|---|---|---|---|
| WO-2011141923-A2 | IMPROVED SYNTHESIS OF OPTICALLY PURE (S) - 3-CYANO-5-METHYL-HEXANOIC ACID ALKYL ESTER, AN INTERMEDIATE OF (S)- PREGABALIN | LUPIN LIMITED (IN) | 2011-11-17 | — | — | WO | claimed |
| WO-2011141923-A2 | IMPROVED SYNTHESIS OF OPTICALLY PURE (S) - 3-CYANO-5-METHYL-HEXANOIC ACID ALKYL ESTER, AN INTERMEDIATE OF (S)- PREGABALIN | LUPIN LIMITED (IN) | 2011-11-17 | — | — | WO | disclosed |
| WO-2011141923-A2 | IMPROVED SYNTHESIS OF OPTICALLY PURE (S) - 3-CYANO-5-METHYL-HEXANOIC ACID ALKYL ESTER, AN INTERMEDIATE OF (S)- PREGABALIN | LUPIN LIMITED (IN) | 2011-11-17 | — | — | WO | disclosed |