Basic information
- CAS
288323-75-1- Standard SMILES
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)[C@H]21- InChIKey
XGCZRGJUCNQVCO-XFAJEYMZSA-N- Molecular formula
- C34H48N2O7
- Average molar mass
- 596.8 g/mol
- Monoisotopic mass
- 596.34615187
Overview
inhibits lymphocyte function-associated antigen-1 (LFA-1); structure in first source
Names & identifiers
- Preferred name
- Lfa-878
- IUPAC
- [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[2-(methylamino)-2-oxoethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
Names & synonyms
LFA878ZN9WFS3G4LLFA-878288323-75-1Lfa 878RefChem:201469UNII-ZN9WFS3G4L(+)-LFA-878CHEMBL82235(1S,3R,8AS)-8-(2-{(4S,6S)-3-(4-HYDROXY-3-METHOXYBENZYL)-4-[2-(METHYLAMINO)-2-OXOETHYL]-2-OXO-1,3-OXAZINAN-6-YL}ETHYL)-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL (2R)-2-METHYLBUTANOATE(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-3,7-dimethyl-8-(2-((4R,6R)-tetrahydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-4-(2-(methylamino)-2-oxoethyl)-2-oxo-2H-1,3-oxazin-6-yl)ethyl)-1-naphthalenyl (2S)-2-methylbutanoate(1S,3R,7S,8S,8aR)-8-(2-((4R,6R)-3-((4-Hydroxy-3-methoxyphenyl)methyl)-4-((methylcarbamoyl)methyl)-2-oxo-1,3-oxazinan-6-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate
Show more names
Butanoic acid, 2-methyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-((4R,6R)-tetrahydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-4-(2-(methylamino)-2-oxoethyl)-2-oxo-2H-1,3-oxazin-6-yl)ethyl)-1-naphthalenyl ester, (2S)-1xdgSCHEMBL29571339BDBM50145391PD129483Q27457190,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL (2R)-2-METHYLBUTANOATE(1S,3R,7S,8S,8aR)-8-(2-{(4R,6R)-3-(4-hydroxy-3-methoxybenzyl)-4-[2-(methylamino)-2-oxoethyl]-2-oxo-1,3-oxazinan-6-yl}ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 12
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,040
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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