Compound HJR
Identifiers
- Canonical SMILES:
CN[C@H]1C[C@H](OC[C@]1(C)O)O[C@H]2[C@H](O)[C@@H](O[C@@H]3CCC[C@@H](CN)O3)[C@H](N)C[C@H]2N[S](=O)(=O)C(F)(F)F
- InChi:
InChI=1S/C20H37F3N4O8S/c1-19(29)9-32-15(7-13(19)26-2)35-18-12(27-36(30,31)20(21,22)23)6-11(25)17(16(18)28)34-14-5-3-4-10(8-24)33-14/h10-18,26-29H,3-9,24-25H2,1-2H3/t10-,11+,12+,13-,14+,15+,16+,17-,18+,19-/m0/s1
- InChiKey:
KKFADIKIUKLKMG-OOFUMXBDSA-N
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
162394530
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 7dug | Jan. 9, 2021 |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 550.23 g/mol | |||
| HBA | 11 | |||
| HBD | 6 | |||
| HBA + HBD | ||||
| AlogP | -1.40 | |||
| TPSA | 187.62 | |||
| RB | 8 |