Compound MIX
Identifiers
- Canonical SMILES:
OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
- IUPAC name:
1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione - InChi:
InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
- InChiKey:
KKZJGLLVHKMTCM-UHFFFAOYSA-N
- SMARTS:
[#8]-[#6]-[#6]-[#7]-[#6]-[#6]-[#7]-[#6]1:[#6]:[#6]:[#6](-[#7]-[#6]-[#6]-[#7]-[#6]-[#6]-[#8]):[#6]2-[#6](=[#8])-[#6]3:[#6](-[#8]):[#6]:[#6]:[#6](-[#8]):[#6]:3-[#6](=[#8])-[#6]:1:2
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
4212
CHEMBL58
MIX
DB01204
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 2kgp | March 13, 2009 | Zheng Suxin, Chen Yu, Donahue Christine P., Wolfe Michael S., Varani Gabriele. 2009. Structural Basis for Stabilization of the Tau Pre-mRNA Splicing Regulatory Element by Novantrone (Mitoxantrone) Chemistry & Biology |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 444.20 g/mol | |||
| HBA | 10 | |||
| HBD | 8 | |||
| HBA + HBD | ||||
| AlogP | -0.14 | |||
| TPSA | 163.18 | |||
| RB | 12 |