Compound J0D
Identifiers
- Canonical SMILES:
CN1\C(Sc2ccccc12)=C\c3cc[n+](C)c4ccccc34
- IUPAC name:
1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolin-1-ium
- InChi:
InChI=1S/C19H17N2S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19/h3-13H,1-2H3/q+1
- InChiKey:
XRXJDLHDDHBJOJ-UHFFFAOYSA-N
- SMARTS:
[#6]-[#7]1/[#6](-[#16]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-1)=[#6]/[#6]1:[#6]:[#6]:[#7+](-[#6]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
853679
CHEMBL4117515
J0D
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 6e84 | July 27, 2018 | Sjekloća Ljiljana, Ferré-D’Amaré Adrian R.. 2019. Binding between G Quadruplexes at the Homodimer Interface of the Corn RNA Aptamer Strongly Activates Thioflavin T Fluorescence Cell Chemical Biology |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 305.11 g/mol | |||
| HBA | 2 | |||
| HBD | 0 | |||
| HBA + HBD | ||||
| AlogP | 4.21 | |||
| TPSA | 7.12 | |||
| RB | 1 |