Compound A1H4F
Identifiers
- Canonical SMILES:
CC(=O)O[C@@H]1[C@@H](O)CN[C@@H]1Cc2ccc(OCC(=O)N[C@@H](CCCCN)C(O)=O)cc2
- InChi:
InChI=1S/C21H31N3O7/c1-13(25)31-20-17(23-11-18(20)26)10-14-5-7-15(8-6-14)30-12-19(27)24-16(21(28)29)4-2-3-9-22/h5-8,16-18,20,23,26H,2-4,9-12,22H2,1H3,(H,24,27)(H,28,29)/t16-,17+,18-,20-/m0/s1
- InChiKey:
IZMYQNBWNCVEHB-DMUMMCEESA-N
- SMARTS:
[#6]-[#6](=[#8])-[#8]-[#6@@H]1-[#6@@H](-[#8])-[#6]-[#7]-[#6@@H]-1-[#6]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]-[#6](=[#8])-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#8])=[#8]):[#6]:[#6]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
171389958
A1H4F
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 437.22 g/mol | |||
| HBA | 8 | |||
| HBD | 5 | |||
| HBA + HBD | ||||
| AlogP | -0.43 | |||
| TPSA | 160.21 | |||
| RB | 12 |