Compound 96T
Identifiers
- Canonical SMILES:
CC1(C)/C(=C/C=C/C2=[N+](CCCO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14
- InChi:
InChI=1S/C29H37N2O2/c1-28(2)22-12-5-7-14-24(22)30(18-10-20-32)26(28)16-9-17-27-29(3,4)23-13-6-8-15-25(23)31(27)19-11-21-33/h5-9,12-17,32-33H,10-11,18-21H2,1-4H3/q+1
- InChiKey:
RABDLLNSNYDNIC-UHFFFAOYSA-N
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
58996017
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 5ns4 | April 25, 2017 | Liu Yijin, Lilley David M.J.. . Crystal Structures of Cyanine Fluorophores Stacked onto the End of Double-Stranded RNA Biophysical Journal |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 445.29 g/mol | |||
| HBA | 3 | |||
| HBD | 2 | |||
| HBA + HBD | ||||
| AlogP | 5.07 | |||
| TPSA | 46.71 | |||
| RB | 8 |