Compound A1AZM
Identifiers
- Canonical SMILES:
NC(=N)Nc1ccc(OC(=O)c2ccc(NC(N)=N)cc2)cc1
- IUPAC name:
4-carbamimidamidophenyl 4-carbamimidamidobenzoate
- InChi:
InChI=1S/C15H16N6O2/c16-14(17)20-10-3-1-9(2-4-10)13(22)23-12-7-5-11(6-8-12)21-15(18)19/h1-8H,(H4,16,17,20)(H4,18,19,21)
- InChiKey:
JXJBQAMLLCEHTI-UHFFFAOYSA-N
- SMARTS:
[#7]-[#6](=[#7])-[#7]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6](=[#8])-[#6]2:[#6]:[#6]:[#6](-[#7]-[#6](-[#7])=[#7]):[#6]:[#6]:2):[#6]:[#6]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
427880
CHEMBL3344303
A1AZM
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 9cpg | July 18, 2024 | Chen Jonathan L., Taghavi Amirhossein, Frank Alexander J., Fountain Matthew A., Choudhary Shruti, Roy Soma, Childs-Disney Jessica L., Disney Matthew D.. 2024. NMR structures of small molecules bound to a model of a CUG RNA repeat expansion Bioorganic & Medicinal Chemistry Letters |
| 9dll | Sept. 11, 2024 | No publication |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 312.13 g/mol | |||
| HBA | 4 | |||
| HBD | 6 | |||
| HBA + HBD | ||||
| AlogP | 1.52 | |||
| TPSA | 150.10 | |||
| RB | 4 |