Compound R14
Identifiers
- Canonical SMILES:
CCN(CC)CCC(=O)Nc1cccc(c1)c2cn(nn2)c3ccc4cc5ccc(cc5nc4c3)n6cc(nn6)c7cccc(NC(=O)CCN(CC)CC)c7
- IUPAC name:
N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbenzene-3,1-diyl)]bis[3-(diethylamino)propanamide]
- InChi:
InChI=1S/C43H47N11O2/c1-5-51(6-2)21-19-42(55)44-34-13-9-11-30(24-34)40-28-53(49-47-40)36-17-15-32-23-33-16-18-37(27-39(33)46-38(32)26-36)54-29-41(48-50-54)31-12-10-14-35(25-31)45-43(56)20-22-52(7-3)8-4/h9-18,23-29H,5-8,19-22H2,1-4H3,(H,44,55)(H,45,56)
- InChiKey:
HZKPUBMHIBOFRM-UHFFFAOYSA-N
- SMARTS:
[#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]1:[#6]:[#7](:[#7]:[#7]:1)-[#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]3:[#6]:[#6]:[#6](:[#6]:[#6]:3:[#7]:[#6]:2:[#6]:1)-[#7]1:[#6]:[#6](:[#7]:[#7]:1)-[#6]1:[#6]:[#6]:[#6]:[#6](-[#7]-[#6](=[#8])-[#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]):[#6]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
46864281
R14
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 3mij | April 10, 2010 | Collie Gavin W., Sparapani Silvia, Parkinson Gary N., Neidle Stephen. 2011. Structural Basis of Telomeric RNA Quadruplex−Acridine Ligand Recognition Journal of the American Chemical Society |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 749.39 g/mol | |||
| HBA | 9 | |||
| HBD | 2 | |||
| HBA + HBD | ||||
| AlogP | 7.22 | |||
| TPSA | 138.99 | |||
| RB | 16 |