Compound DV4
Identifiers
- Canonical SMILES:
Cn1ccc(NC(=O)CCCNC(=O)c2nc(NC(=O)c3cc(NC(C)=O)cn3C)cn2C)c1
- IUPAC name:
4-{[4-(acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]amino}-1-methyl-N-{4-[(1-methyl-1H-pyrrol-3-yl)amino]-4-oxobutyl}-1H-imidazole-2-carboxamide - InChi:
InChI=1S/C22H28N8O4/c1-14(31)24-16-10-17(29(3)12-16)21(33)27-18-13-30(4)20(26-18)22(34)23-8-5-6-19(32)25-15-7-9-28(2)11-15/h7,9-13H,5-6,8H2,1-4H3,(H,23,34)(H,24,31)(H,25,32)(H,27,33)
- InChiKey:
LQGDWGRHWDPWIC-UHFFFAOYSA-N
- SMARTS:
[#6]-[#7]1:[#6]:[#6]:[#6](-[#7]-[#6](=[#8])-[#6]-[#6]-[#6]-[#7]-[#6](=[#8])-[#6]2:[#7]:[#6](-[#7]-[#6](=[#8])-[#6]3:[#6]:[#6](-[#7]-[#6](-[#6])=[#8]):[#6]:[#7]:3-[#6]):[#6]:[#7]:2-[#6]):[#6]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
132281916
DV4
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 6bjy | Nov. 7, 2017 | Gumpper Ryan H., Li Weike, Castañeda Carlos H., Scuderi M. José, Bashkin James K., Luo Ming. 2018. A Polyamide Inhibits Replication of Vesicular Stomatitis Virus by Targeting RNA in the Nucleocapsid Journal of Virology |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 468.22 g/mol | |||
| HBA | 5 | |||
| HBD | 4 | |||
| HBA + HBD | ||||
| AlogP | 1.46 | |||
| TPSA | 144.08 | |||
| RB | 9 |