| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 8th, 2009 | 15 | Yes |
Popular Name: Pyridine, 3-[(2S)-2-azetidinylmethoxy]-5-ethoxy- (9CI) Pyridine, 3-[(2S)-2-azetidinylme…
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CAS Number: 209328-17-6
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.41 | 2.38 | -41.47 | 2 | 4 | 1 | 48 | 209.269 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 1.41 | 2.8 | -94.02 | 3 | 4 | 2 | 49 | 210.277 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0950057A1; US6133253; WO1998025920A1; WO1999032480A1 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104290-4-O | Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other | Other | 0 | 0.00 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104290 | Z104290 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 0.1 | 0.93 | Binding ≤ 1μM |
| Z104290 | Z104290 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 0.1 | 0.93 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.