Compound TIX
Identifiers
- Canonical SMILES:
C[C@@H]1CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]3OC(=O)C[C@H]4C(=C)[C@@H](O)[C@]5(O)OC[C@]34[C@@H]25
- InChi:
InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h8,10-11,13,15-17,23-25H,2,4-7H2,1,3H3/t8-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1
- InChiKey:
DOVPXPXYKBQEAK-BJTBSANGSA-N
- SMARTS:
[#6]-[#6@@H]1-[#6]-[#6](=[#8])-[#6@@H](-[#8])-[#6@@]2(-[#6])-[#6@H]-1-[#6]-[#6@H]1-[#8]-[#6](=[#8])-[#6]-[#6@H]3-[#6](=[#6])-[#6@@H](-[#8])-[#6@]4(-[#8])-[#8]-[#6]-[#6@]-1-3-[#6@@H]-2-4
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
169502296
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 8c3a | Dec. 23, 2022 | |
| 8c3a | Dec. 23, 2022 |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 378.17 g/mol | |||
| HBA | 7 | |||
| HBD | 3 | |||
| HBA + HBD | ||||
| AlogP | 0.17 | |||
| TPSA | 113.29 | |||
| RB | 0 |