Compound ILA
Identifiers
- Canonical SMILES:
CC[C@H](C)[C@H](N)C(=O)N[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
- IUPAC name:
5'-deoxy-5'-[(L-isoleucylsulfamoyl)amino]adenosine
- InChi:
InChI=1S/C16H26N8O6S/c1-3-7(2)9(17)15(27)23-31(28,29)22-4-8-11(25)12(26)16(30-8)24-6-21-10-13(18)19-5-20-14(10)24/h5-9,11-12,16,22,25-26H,3-4,17H2,1-2H3,(H,23,27)(H2,18,19,20)/t7-,8+,9-,11+,12+,16+/m0/s1
- InChiKey:
XVTRBLLRODNOJV-VBJYJYTRSA-N
- SMARTS:
[#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7])-[#6](=[#8])-[#7]-[#16](=[#8])(=[#8])-[#7]-[#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
446595
ILA
DB01755
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 458.17 g/mol | |||
| HBA | 11 | |||
| HBD | 6 | |||
| HBA + HBD | ||||
| AlogP | -2.65 | |||
| TPSA | 220.60 | |||
| RB | 8 |