Compound JS4
Identifiers
- Canonical SMILES:
NCCCNCCO[C@H]1[C@@H](O[C@H](CO)[C@H]1O[C@H]2O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]2N)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
- IUPAC name:
(1R,2R,3S,4R,6S)-4,6-diamino-2-{[2-O-{2-[(3-aminopropyl)amino]ethyl}-3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside - InChi:
InChI=1S/C28H57N7O14/c29-2-1-3-35-4-5-43-25-23(48-26-15(33)20(41)18(39)12(7-30)44-26)14(9-37)46-28(25)49-24-17(38)10(31)6-11(32)22(24)47-27-16(34)21(42)19(40)13(8-36)45-27/h10-28,35-42H,1-9,29-34H2/t10-,11+,12+,13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+/m1/s1
- InChiKey:
FJVLHNJZMYGVLT-XXJRHLBLSA-N
- SMARTS:
[#7]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#8]-[#6@H]1-[#6@@H](-[#8]-[#6@H](-[#6]-[#8])-[#6@H]-1-[#8]-[#6@H]1-[#8]-[#6@@H](-[#6]-[#7])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#7])-[#8]-[#6@@H]1-[#6@@H](-[#8])-[#6@H](-[#7])-[#6]-[#6@H](-[#7])-[#6@H]-1-[#8]-[#6@H]1-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#7]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
16658532
CHEMBL412763
JS4
DB04717
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 715.40 g/mol | |||
| HBA | 21 | |||
| HBD | 14 | |||
| HBA + HBD | ||||
| AlogP | -8.90 | |||
| TPSA | 374.37 | |||
| RB | 16 |