Compound A1I09
Identifiers
- Canonical SMILES:
CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SCCOC(=O)c3ccccc3O)[C@H](O)[C@@H](O)[C@H]2O
- InChi:
InChI=1S/C26H39ClN2O8S/c1-4-7-15-12-17(29(3)13-15)24(34)28-19(14(2)27)23-21(32)20(31)22(33)26(37-23)38-11-10-36-25(35)16-8-5-6-9-18(16)30/h5-6,8-9,14-15,17,19-23,26,30-33H,4,7,10-13H2,1-3H3,(H,28,34)/t14-,15+,17-,19+,20-,21+,22+,23+,26+/m0/s1
- InChiKey:
PUOVWKKWTASHAN-VSDRAVLQSA-N
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
153312658
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 9i88 | Feb. 4, 2025 | |
| 9i89 | Feb. 4, 2025 |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 574.21 g/mol | |||
| HBA | 10 | |||
| HBD | 5 | |||
| HBA + HBD | ||||
| AlogP | 1.32 | |||
| TPSA | 148.79 | |||
| RB | 11 |