Compound G3A
Identifiers
- Canonical SMILES:
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
- InChi:
InChI=1S/C20H27N10O17P3/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(44-18)1-42-48(36,37)46-50(40,41)47-49(38,39)43-2-7-11(32)13(34)19(45-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
- InChiKey:
PMJUJCUPNRCBNP-INFSMZHSSA-N
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
135450590
CHEMBL1232915
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 8swg | May 18, 2023 | |
| 8swg | May 18, 2023 | |
| 8swo | May 19, 2023 | |
| 8swo | May 19, 2023 | |
| 8sx5 | May 19, 2023 | |
| 8sx5 | May 19, 2023 |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 772.08 g/mol | |||
| HBA | 23 | |||
| HBD | 10 | |||
| HBA + HBD | ||||
| AlogP | -3.27 | |||
| TPSA | 407.41 | |||
| RB | 12 |