Compound 62B
Identifiers
- Canonical SMILES:
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CS[C@@H]4CC[C@@H](N)C[C@H]4O
- IUPAC name:
(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanyl}acetate - InChi:
InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+/m1/s1
- InChiKey:
KPVIXBKIJXZQJX-FCEONZPQSA-N
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
25185057
CHEMBL3291398
DB12825
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 5hl7 | Jan. 14, 2016 | Eyal Zohar, Matzov Donna, Krupkin Miri, Paukner Susanne, Riedl Rosemarie, Rozenberg Haim, Zimmerman Ella, Bashan Anat, Yonath Ada. . A novel pleuromutilin antibacterial compound, its binding mode and selectivity mechanism Scientific Reports |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 507.30 g/mol | |||
| HBA | 7 | |||
| HBD | 3 | |||
| HBA + HBD | ||||
| AlogP | 3.87 | |||
| TPSA | 109.85 | |||
| RB | 5 |