⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL194332 | 0.74 | — | — | |
| Isopropyl Alcohol SCHEMBL28865710 | 0.71 | ALDH1A1 (0.38) | — | |
| Ammonia Solution, Strong SCHEMBL10622871 | 0.71 | — | — | |
| SCHEMBL13695 | 0.71 | — | — | |
| Ammonia Solution, Strong SCHEMBL813157 | 0.68 | — | — | |
| Hydrochloric Acid SCHEMBL27876148 | 0.66 | — | — | |
| Iodide SCHEMBL27859498 | 0.66 | — | — | |
| Alcohol SCHEMBL1573726 | 0.66 | ALDH1A1 (0.43) | — | |
| Bromide SCHEMBL27952995 | 0.66 | — | — | |
| Nitrous Acid SCHEMBL31735163 | 0.64 | ALDH1A1 (0.41) | — |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-104119212-B | A kind of catalyzed oxidation 3,3-dimethyl-1-butanol prepares the method for 3,3-dimethyl-1-butyraldehyde | DALIAN INSTITUTE OF CHEMICAL PHYSICS, CHINESE ACADEMY OF SCIENCES (CN) | 2016-03-02 | — | — | CN | disclosed |
| CN-104119212-A | Method for catalytically oxidizing 3,3-dimethyl-1-butanol to prepare 3,3-dimethyl-1-butyraldehyde | DALIAN CHEMICAL PHYSICS INST | 2014-10-29 | — | — | CN | disclosed |