Compound AB9
Identifiers
- Canonical SMILES:
NCCNCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1NC(=O)[C@H](O)CCN
- IUPAC name:
(2R)-4-amino-N-{(1R,2S,3R,4R,5S)-5-amino-2-{2-[(2-aminoethyl)amino]ethoxy}-4-[(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide - InChi:
InChI=1S/C20H43N7O8/c21-2-1-11(28)19(32)27-10-7-9(24)17(16(31)18(10)33-6-5-26-4-3-22)35-20-13(25)15(30)14(29)12(8-23)34-20/h9-18,20,26,28-31H,1-8,21-25H2,(H,27,32)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,20+/m0/s1
- InChiKey:
OGRDTONULPXNRP-HSDDYVLRSA-N
- SMARTS:
[#7]-[#6]-[#6]-[#7]-[#6]-[#6]-[#8]-[#6@@H]1-[#6@@H](-[#8])-[#6@H](-[#8]-[#6@H]2-[#8]-[#6@H](-[#6]-[#7])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-2-[#7])-[#6@@H](-[#7])-[#6]-[#6@H]-1-[#7]-[#6](=[#8])-[#6@H](-[#8])-[#6]-[#6]-[#7]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
6540280
AB9
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 509.32 g/mol | |||
| HBA | 14 | |||
| HBD | 11 | |||
| HBA + HBD | ||||
| AlogP | -6.68 | |||
| TPSA | 279.84 | |||
| RB | 13 |