Compound JS5
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]2OCCNC[C@@H]5CCCNC5)[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-{[(3R)-piperidin-3-ylmethyl]amino}ethyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside - InChi:
InChI=1S/C31H61N7O14/c32-7-15-21(42)23(44)18(35)29(47-15)51-26-17(11-40)49-31(28(26)46-5-4-38-9-12-2-1-3-37-8-12)52-27-20(41)13(33)6-14(34)25(27)50-30-19(36)24(45)22(43)16(10-39)48-30/h12-31,37-45H,1-11,32-36H2/t12?,13-,14+,15+,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1
- InChiKey:
AHJDGUQMOYBKDU-NSCPTEJBSA-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@@H]2-[#6]-[#6]-[#6]-[#7]-[#6]-2)-[#6@H](-[#7])-[#6@@H](-[#8])-[#6@@H]-1-[#8]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
5459375
CHEMBL376109
JS5
DB04718
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 755.43 g/mol | |||
| HBA | 21 | |||
| HBD | 14 | |||
| HBA + HBD | ||||
| AlogP | -8.25 | |||
| TPSA | 360.38 | |||
| RB | 15 |