Compound VK0
Identifiers
- Canonical SMILES:
COc1ccc(cc1)c2ccc3N(C)C=CC(=C\c4sc5ccccc5[n+]4C)/c3c2
- IUPAC name:
2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-3-methyl-1,3-benzothiazol-3-ium - InChi:
InChI=1S/C26H23N2OS/c1-27-15-14-20(17-26-28(2)24-6-4-5-7-25(24)30-26)22-16-19(10-13-23(22)27)18-8-11-21(29-3)12-9-18/h4-17H,1-3H3/q+1
- InChiKey:
STDKZFOWAXBTNR-UHFFFAOYSA-N
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 8u5k | Sept. 12, 2023 | |
| 8u5k | Sept. 12, 2023 | |
| 8u5k | Sept. 12, 2023 | |
| 8u60 | Sept. 13, 2023 | |
| 8u60 | Sept. 13, 2023 | |
| 8u60 | Sept. 13, 2023 |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 411.15 g/mol | |||
| HBA | 3 | |||
| HBD | 0 | |||
| HBA + HBD | ||||
| AlogP | 5.91 | |||
| TPSA | 16.35 | |||
| RB | 3 |