Compound A1B75
Identifiers
- Canonical SMILES:
COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)NCC[C@@H]3CCCN3)cc1
- IUPAC name:
(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl {2-[(2S)-pyrrolidin-2-yl]ethyl}carbamate - InChi:
InChI=1S/C19H29N3O4/c1-25-15-6-4-13(5-7-15)11-16-18(17(23)12-22-16)26-19(24)21-10-8-14-3-2-9-20-14/h4-7,14,16-18,20,22-23H,2-3,8-12H2,1H3,(H,21,24)/t14-,16+,17-,18-/m0/s1
- InChiKey:
CSTVAFKVKHIYGO-RANZSIQMSA-N
- SMARTS:
[#6]-[#8]-[#6]1:[#6]:[#6]:[#6](-[#6]-[#6@H]2-[#7]-[#6]-[#6@H](-[#8])-[#6@H]-2-[#8]-[#6](=[#8])-[#7]-[#6]-[#6]-[#6@@H]2-[#6]-[#6]-[#6]-[#7]-2):[#6]:[#6]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
176241892
A1B75
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 363.22 g/mol | |||
| HBA | 6 | |||
| HBD | 4 | |||
| HBA + HBD | ||||
| AlogP | 0.81 | |||
| TPSA | 91.85 | |||
| RB | 7 |