Pachypodantine
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL523036 | |
| PubChem: | 44566390 | |
| IUPAC: | (12S,13S)-13-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene | |
| Standard InChI: | InChI=1S/C18H17NO3/c1-20-17-12-5-3-2-4-11(12)15-14-10(6-7-19-16(14)17)8-13-18(15)22-9-21-13/h2-5,8,16-17,19H,6-7,9H2,1H3/t16-,17-/m0/s1 | |
| Standard InChI Key: | OBJBIHSGZLMMBX-IRXDYDNUSA-N | |
| SMILES: | CO[C@H]1c2ccccc2c2c3[C@@H]1NCCc3cc1c2OCO1 | |
Molecular propeties
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| AlogP: | 2.97 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 5 | |
| Molecular Weight: | 295.12 | |
| Topological polar surface area: | 39.7 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.333 | |
| Number of carbons: | 18 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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