Compound A1EA7
Identifiers
- Canonical SMILES:
CC(=O)c1ccc(OC[C@H](O)CN2CCN(CC2)C[C@H](O)COc3ccc(cc3)C(C)=O)cc1
- InChi:
InChI=1S/C26H34N2O6/c1-19(29)21-3-7-25(8-4-21)33-17-23(31)15-27-11-13-28(14-12-27)16-24(32)18-34-26-9-5-22(6-10-26)20(2)30/h3-10,23-24,31-32H,11-18H2,1-2H3/t23-,24+
- InChiKey:
OAJPQFYTCQEFGQ-PSWAGMNNSA-N
- SMARTS:
[#6]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]-[#6@H](-[#8])-[#6]-[#7]2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6]-[#6@H](-[#8])-[#6]-[#8]-[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#6](-[#6])=[#8]):[#6]:[#6]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
1145436
A1EA7
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 9j9x | Aug. 23, 2024 | No publication |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 470.24 g/mol | |||
| HBA | 8 | |||
| HBD | 2 | |||
| HBA + HBD | ||||
| AlogP | 1.89 | |||
| TPSA | 99.54 | |||
| RB | 12 |