Compound A1DA4
Identifiers
- Canonical SMILES:
CN(C)CCNc1nc(NC(=O)OCCN(C)C)cc2c1cccc2c3cncc(c3)N4CCN(C)CC4
- IUPAC name:
2-(dimethylamino)ethyl {(5P)-1-{[2-(dimethylamino)ethyl]amino}-5-[5-(4-methylpiperazin-1-yl)pyridin-3-yl]isoquinolin-3-yl}carbamate - InChi:
InChI=1S/C28H40N8O2/c1-33(2)10-9-30-27-24-8-6-7-23(21-17-22(20-29-19-21)36-13-11-35(5)12-14-36)25(24)18-26(31-27)32-28(37)38-16-15-34(3)4/h6-8,17-20H,9-16H2,1-5H3,(H2,30,31,32,37)
- InChiKey:
IODUIVWPNQXCIU-UHFFFAOYSA-N
- SMARTS:
[#6]-[#7](-[#6])-[#6]-[#6]-[#7]-[#6]1:[#7]:[#6](-[#7]-[#6](=[#8])-[#8]-[#6]-[#6]-[#7](-[#6])-[#6]):[#6]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2-[#6]1:[#6]:[#7]:[#6]:[#6](:[#6]:1)-[#7]1-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
A1DA4
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 12ae | March 22, 2026 | No publication |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 520.33 g/mol | |||
| HBA | 9 | |||
| HBD | 2 | |||
| HBA + HBD | ||||
| AlogP | 3.13 | |||
| TPSA | 89.10 | |||
| RB | 10 |