⚠ 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 | |
|---|---|---|---|---|
| Acetonitrile SCHEMBL11421109 | 0.89 | — | — | |
| Acetonitrile SCHEMBL902207 | 0.82 | — | — | |
| Acetonitrile SCHEMBL27501247 | 0.82 | — | — | |
| Acetonitrile SCHEMBL6693864 | 0.82 | — | — | |
| Acetonitrile SCHEMBL10524251 | 0.82 | TSHR (0.36) | — | |
| Acetonitrile SCHEMBL10523138 | 0.82 | — | — | |
| Acetonitrile SCHEMBL10051948 | 0.82 | — | — | |
| Acetonitrile SCHEMBL1330705 | 0.82 | — | — | |
| Acetonitrile SCHEMBL1331294 | 0.82 | — | — | |
| Acetonitrile SCHEMBL2562219 | 0.82 | TSHR (0.36) | — |
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-104418754-B | A kind of method by iso-butylene direct Study on Catalytic Amination of Alcohols production TERTIARY BUTYL AMINE | WANG RONGFA (CN) | 2016-02-17 | — | — | CN | disclosed |
| CN-104418754-A | Method for producing tert-butylamine by direct catalytic amination of isobutene | WANG RONGFA | 2015-03-18 | — | — | CN | disclosed |