Compound JS6
Identifiers
- Canonical SMILES:
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)[C@@H]2OCCNCCc5ccccc5)[C@H](N)[C@@H](O)[C@@H]1O
- IUPAC name:
(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-{2-[(2-phenylethyl)amino]ethyl}-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside - InChi:
InChI=1S/C33H58N6O14/c34-11-17-23(43)25(45)20(37)31(48-17)52-28-19(13-41)50-33(30(28)47-9-8-39-7-6-14-4-2-1-3-5-14)53-29-22(42)15(35)10-16(36)27(29)51-32-21(38)26(46)24(44)18(12-40)49-32/h1-5,15-33,39-46H,6-13,34-38H2/t15-,16+,17+,18-,19-,20-,21-,22+,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+/m1/s1
- InChiKey:
RYWOYAQAVIFICV-KWRLVFCDSA-N
- SMARTS:
[#7]-[#6]-[#6@@H]1-[#8]-[#6@H](-[#8]-[#6@@H]2-[#6@@H](-[#6]-[#8])-[#8]-[#6@@H](-[#8]-[#6@@H]3-[#6@@H](-[#8])-[#6@H](-[#7])-[#6]-[#6@H](-[#7])-[#6@H]-3-[#8]-[#6@H]3-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-3-[#7])-[#6@@H]-2-[#8]-[#6]-[#6]-[#7]-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6@H](-[#7])-[#6@@H](-[#8])-[#6@@H]-1-[#8]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
16124480
CHEMBL389421
JS6
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 762.40 g/mol | |||
| HBA | 20 | |||
| HBD | 13 | |||
| HBA + HBD | ||||
| AlogP | -7.01 | |||
| TPSA | 348.35 | |||
| RB | 16 |