Compound A5A
Identifiers
- Canonical SMILES:
C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
- IUPAC name:
5'-O-(L-alanylsulfamoyl)adenosine
- InChi:
InChI=1S/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
- InChiKey:
CWWYMWDIYBJVLP-YTMOPEAISA-N
- SMARTS:
[#6]-[#6@H](-[#7])-[#6](=[#8])-[#7]-[#16](=[#8])(=[#8])-[#8]-[#6]-[#6@H]1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-[#7]1:[#6]:[#7]:[#6]2:[#6](-[#7]):[#7]:[#6]:[#7]:[#6]:1:2
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
44593540
CHEMBL1163065
A5A
DB03376
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 3wqy | Feb. 5, 2014 | Naganuma Masahiro, Sekine Shun-ichi, Chong Yeeting Esther, Guo Min, Yang Xiang-Lei, Gamper Howard, Hou Ya-Ming, Schimmel Paul, Yokoyama Shigeyuki. 2014. The selective tRNA aminoacylation mechanism based on a single G•U pair Nature |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 417.11 g/mol | |||
| HBA | 12 | |||
| HBD | 5 | |||
| HBA + HBD | ||||
| AlogP | -3.25 | |||
| TPSA | 217.80 | |||
| RB | 6 |