Compound VLR
Identifiers
- Canonical SMILES:
COc1ccc(cc1)c2ccc3N(C)C=CC(=C/c4sc5ccccc5[n+]4CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]6SC[C@H]7NC(=O)N[C@H]67)\c3c2
- IUPAC name:
3-{2,16-dioxo-20-[(3aS,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium - InChi:
InChI=1S/C45H54N6O7S2/c1-50-20-17-33(35-27-32(13-16-37(35)50)31-11-14-34(55-2)15-12-31)28-43-51(38-7-3-4-8-39(38)60-43)29-42(53)47-19-22-57-24-26-58-25-23-56-21-18-46-41(52)10-6-5-9-40-44-36(30-59-40)48-45(54)49-44/h3-4,7-8,11-17,20,27-28,36,40,44H,5-6,9-10,18-19,21-26,29-30H2,1-2H3,(H3-,46,47,48,49,52,53,54)/p+1/t36-,40-,44+/m1/s1
- InChiKey:
WHIFPTXUSZXQNM-FPNRCKICSA-O
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 8u5t | Sept. 12, 2023 | |
| 8u5t | Sept. 12, 2023 | |
| 8u5t | Sept. 12, 2023 |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 855.36 g/mol | |||
| HBA | 10 | |||
| HBD | 4 | |||
| HBA + HBD | ||||
| AlogP | 5.38 | |||
| TPSA | 143.37 | |||
| RB | 22 |