Compound V8A
Identifiers
- Canonical SMILES:
O=C1N(CCCN2CCOCC2)C(=O)c3c(NCCCN4CCOCC4)cc5C(=O)N(CCCN6CCOCC6)C(=O)c7c(NCCCN8CCOCC8)cc1c3c57
- IUPAC name:
2,7-bis[3-(morpholin-4-yl)propyl]-4,9-bis{[3-(morpholin-4-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone - InChi:
InChI=1S/C42H60N8O8/c51-39-31-29-33(43-5-1-7-45-13-21-55-22-14-45)37-35-32(40(52)49(41(37)53)11-3-9-47-17-25-57-26-18-47)30-34(44-6-2-8-46-15-23-56-24-16-46)38(36(31)35)42(54)50(39)12-4-10-48-19-27-58-28-20-48/h29-30,43-44H,1-28H2
- InChiKey:
PBXBULWQEKJFOX-UHFFFAOYSA-N
- SMARTS:
[#8]=[#6]1-[#7](-[#6]-[#6]-[#6]-[#7]2-[#6]-[#6]-[#8]-[#6]-[#6]-2)-[#6](=[#8])-[#6]2:[#6](-[#7]-[#6]-[#6]-[#6]-[#7]3-[#6]-[#6]-[#8]-[#6]-[#6]-3):[#6]:[#6]3-[#6](=[#8])-[#7](-[#6]-[#6]-[#6]-[#7]4-[#6]-[#6]-[#8]-[#6]-[#6]-4)-[#6](=[#8])-[#6]4:[#6](-[#7]-[#6]-[#6]-[#6]-[#7]5-[#6]-[#6]-[#8]-[#6]-[#6]-5):[#6]:[#6]-1:[#6]:2:[#6]:3:4
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
42630470
V8A
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 804.45 g/mol | |||
| HBA | 14 | |||
| HBD | 2 | |||
| HBA + HBD | ||||
| AlogP | 1.75 | |||
| TPSA | 148.70 | |||
| RB | 18 |