⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL1216 | 0.96 | — | — | |
| SCHEMBL18472615 | 0.96 | — | — | |
| Bromide SCHEMBL9419856 | 0.93 | — | — | |
| Ammonia Solution, Strong SCHEMBL28139845 | 0.93 | — | — | |
| Phosphine SCHEMBL28954456 | 0.93 | — | — | |
| Cyanide SCHEMBL27738154 | 0.87 | APP (0.46) | — | |
| SCHEMBL28242229 | 0.87 | APP (0.46) | — | |
| SCHEMBL3782362 | 0.87 | APP (0.46) | — | |
| SCHEMBL9440312 | 0.80 | APP (0.57) | — | |
| SCHEMBL13149658 | 0.80 | APP (0.42) | — |
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 13 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| WO-2021103327-A1 | PREPARATION METHOD FOR APREPITANT INTERMEDIATE IMPURITY | 中山奕安泰医药科技有限公司 | 2021-06-03 | — | — | WO | claimed |
| CN-110963928-B | Preparation method of aprepitant intermediate impurity | 中山奕安泰医药科技有限公司 | 2021-03-23 | — | — | CN | claimed |
| CN-110963928-A | Preparation method of aprepitant intermediate impurity | 中山奕安泰医药科技有限公司 | 2020-04-07 | — | — | CN | claimed |
| WO-2021103327-A1 | PREPARATION METHOD FOR APREPITANT INTERMEDIATE IMPURITY | 中山奕安泰医药科技有限公司 | 2021-06-03 | — | — | WO | disclosed |
| CN-110963928-B | Preparation method of aprepitant intermediate impurity | 中山奕安泰医药科技有限公司 | 2021-03-23 | — | — | CN | disclosed |
| CN-110963928-A | Preparation method of aprepitant intermediate impurity | 中山奕安泰医药科技有限公司 | 2020-04-07 | — | — | CN | disclosed |
| CN-105294496-A | Preparation method of citalopram intermediate | UNIV SUN YAT SEN | 2016-02-03 | — | — | CN | disclosed |
| CN-1182125-C | Process for synthesis of (2R,2-alpha-R,3a)-2-[1-(3,5-bis(trifluoromethyl)phenyl) ethoxy]-3-(4-fluophenyl)-1,4-oxazine | — | 2004-12-29 | — | — | CN | disclosed |
| CN-1436178-A | Synthesis method of (2R, 2-alpha-R, 3a) -2- [ 1- (3, 5-bis (trifluoromethyl) phenyl) ethoxy ] -3- (4-fluorophenyl) -1, 4-oxazine | MERCK & CO INC (US) | 2003-08-13 | — | — | CN | disclosed |
| US-6600040-B2 | Reacting 2-alpha-R)-4-benzyl-2-(1-(3,5-bis(trifluoromethyl)phenyl)ethox y-1, 4-oxazin-3-one with a 4-fluorophenyl organometallic reagent in first solvent followed by hydrogentation solvent | MERCK & CO., INC. | 2003-07-29 | — | — | US | disclosed |
| EP-1292584-A1 | PROCESS FOR THE SYNTHESIS OF (2R, 2-ALPHA-R, 3A)-2- 1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHOXY]-3-(4-FLUOROPHENYL)-1,4-OXAZINE | Merck & Co., Inc. (US) | 2003-03-19 | — | — | EP | disclosed |
| US-20020052494-A1 | Process for the syntehesis of (2R, 2-alpha-R, 3A) - 2- [1- (3, 5-bis(trifluoromethyl) phenyl) ethoxy] -3- (4-fluorophenyl) -1, 4-oxazine | MERCK & CO., INC. | 2002-05-02 | — | — | US | disclosed |
| WO-2001094324-A1 | PROCESS FOR THE SYNTHESIS OF (2R, 2-ALPHA-R, 3A)-2-[1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHOXY]-3-(4-FLUOROPHENYL)-1,4-OXAZINE | MERCK & CO., INC. (US) | 2001-12-13 | — | — | WO | disclosed |