Compound ISI
Identifiers
- Canonical SMILES:
CN(C)CCCn1c(N)nc2ccc3O[C@H](CN(C)C)Cc3c12
- InChi:
InChI=1S/C17H27N5O/c1-20(2)8-5-9-22-16-13-10-12(11-21(3)4)23-15(13)7-6-14(16)19-17(22)18/h6-7,12H,5,8-11H2,1-4H3,(H2,18,19)/t12-/m0/s1
- InChiKey:
PFHMRNGLRJXGSW-LBPRGKRZSA-N
- SMARTS:
[#6]-[#7](-[#6])-[#6]-[#6]-[#6]-[#7]1:[#6](-[#7]):[#7]:[#6]2:[#6]:[#6]:[#6]3-[#8]-[#6@H](-[#6]-[#7](-[#6])-[#6])-[#6]-[#6]:3:[#6]:1:2
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
45253963
ISI
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 2ku0 | Feb. 10, 2010 | Paulsen Ryan B., Seth Punit P., Swayze Eric E., Griffey Richard H., Skalicky Jack J., Cheatham Thomas E., Davis Darrell R.. 2010. Inhibitor-induced structural change in the HCV IRES domain IIa RNA Proceedings of the National Academy of Sciences |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 317.22 g/mol | |||
| HBA | 5 | |||
| HBD | 1 | |||
| HBA + HBD | ||||
| AlogP | 1.44 | |||
| TPSA | 59.55 | |||
| RB | 6 |