Compound LSS
Identifiers
- Canonical SMILES:
CC(C)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-leucylsulfamoyl)adenosine
- InChi:
InChI=1S/C16H25N7O7S/c1-7(2)3-8(17)15(26)22-31(27,28)29-4-9-11(24)12(25)16(30-9)23-6-21-10-13(18)19-5-20-14(10)23/h5-9,11-12,16,24-25H,3-4,17H2,1-2H3,(H,22,26)(H2,18,19,20)/t8-,9+,11+,12+,16+/m0/s1
- InChiKey:
XFEDFDTWJLGMBO-LEJQEAHTSA-N
- SMARTS:
[#6]-[#6](-[#6])-[#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
5288690
CHEMBL1163081
LSS
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 459.15 g/mol | |||
| HBA | 12 | |||
| HBD | 5 | |||
| HBA + HBD | ||||
| AlogP | -2.22 | |||
| TPSA | 217.80 | |||
| RB | 8 |