Compound A1ETT
Identifiers
- Canonical SMILES:
CN(C)c1sc(Cc2sc(cc2)N(C)C)cc1
- InChi:
InChI=1S/C13H18N2S2/c1-14(2)12-7-5-10(16-12)9-11-6-8-13(17-11)15(3)4/h5-8H,9H2,1-4H3
- InChiKey:
REVNSEQJHIJNGX-UHFFFAOYSA-N
- SMARTS:
[#6]-[#7](-[#6])-[#6]1:[#16]:[#6](-[#6]-[#6]2:[#16]:[#6](:[#6]:[#6]:2)-[#7](-[#6])-[#6]):[#6]:[#6]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
60148937
A1ETT
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 9vuo | July 13, 2025 | Wang Jian, Ren Yang-Yi, Huang Ye-Ying, Qian Zhi-Fan, Tang Gui-Xue, Huang Zhi-Shu, Chen Shuo-Bin, Huang Lin, Tan Jia-Heng. 2026. Unlocking the potential of diarylmethane dyes for living systems Chem |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 266.09 g/mol | |||
| HBA | 4 | |||
| HBD | 0 | |||
| HBA + HBD | ||||
| AlogP | 3.53 | |||
| TPSA | 6.48 | |||
| RB | 4 |