Compound BER
Identifiers
- Canonical SMILES:
COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC
- IUPAC name:
9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium
- InChi:
InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
- InChiKey:
YBHILYKTIRIUTE-UHFFFAOYSA-N
- SMARTS:
[#6]-[#8]-[#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]3-[#6]4:[#6]:[#6]5-[#8]-[#6]-[#8]-[#6]:5:[#6]:[#6]:4-[#6]-[#6]-[#7+]:3:[#6]:[#6]:2:[#6]:1-[#8]-[#6]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
2353
CHEMBL295124
BER
DB04115
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 7a3y | Aug. 19, 2020 | No publication |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 336.12 g/mol | |||
| HBA | 4 | |||
| HBD | 0 | |||
| HBA + HBD | ||||
| AlogP | 3.10 | |||
| TPSA | 40.80 | |||
| RB | 2 |