Compound HJO
Identifiers
- Canonical SMILES:
CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2NC(C)=O
- InChi:
InChI=1S/C21H41N5O8/c1-9(27)26-13-6-12(24)16(33-19-11(23)5-4-10(7-22)32-19)14(28)17(13)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/t10-,11+,12-,13+,14+,15+,16-,17+,18+,19+,20+,21-/m0/s1
- InChiKey:
NVWHEJSLTXSZGG-RKWCMCGNSA-N
- SMARTS:
[#6]-[#7]-[#6@@H]1-[#6@@H](-[#8])-[#6@H](-[#8]-[#6]-[#6@]-1(-[#6])-[#8])-[#8]-[#6@H]1-[#6@H](-[#8])-[#6@@H](-[#8]-[#6@H]2-[#8]-[#6@H](-[#6]-[#7])-[#6]-[#6]-[#6@H]-2-[#7])-[#6@@H](-[#7])-[#6]-[#6@H]-1-[#7]-[#6](-[#6])=[#8]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
HJO
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 7duh | Jan. 9, 2021 | No publication |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 491.30 g/mol | |||
| HBA | 12 | |||
| HBD | 8 | |||
| HBA + HBD | ||||
| AlogP | -3.80 | |||
| TPSA | 216.80 | |||
| RB | 7 |