Nelonicline citrate
Basic information
- CAS
1026136-84-4- Standard SMILES
O=C(O)CC(O)(CC(=O)O)C(=O)O.c1ccc(-c2nnc(OC3[C@@H]4CC5C[C@H]3CN(C5)C4)s2)cc1- InChIKey
JIGJENFBLHIYGW-SUZIKMBOSA-N- Molecular formula
- C23H27N3O8S
- Average molar mass
- 505.5 g/mol
- Monoisotopic mass
- 505.151886
Names & identifiers
- Preferred name
- Nelonicline citrate
- IUPAC
- 2-[[(3S,5R)-1-azatricyclo[3.3.1.13,7]decan-4-yl]oxy]-5-phenyl-1,3,4-thiadiazole;2-hydroxypropane-1,2,3-tricarboxylic acid
- English name
- ABT-126 citrate
- Molecular formula
- C23H27N3O8S
- Molecular weight
- 505.54
Names & synonyms
Nelonicline citrate1026136-84-45SJ035Q1BQ(3R,4S,5S)-4-((5-Phenyl-1,3,4-thiadiazol-2-yl)oxy)-1-azaadamantane citrate1-Azatricyclo(3.3.1.13,7)decane, 4-((5-phenyl-1,3,4-thiadiazol-2-yl)oxy)-, stereoisomer, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)2-[[(3S,5R)-1-azatricyclo[3.3.1.13,7]decan-4-yl]oxy]-5-phenyl-1,3,4-thiadiazole;2-hydroxypropane-1,2,3-tricarboxylic acidUNII-5SJ035Q1BQABT-126 CITRATEorb1692019NELONICLINE CITRATE [WHO-DD]Nelonicline citrate, >98% (HPLC)AKOS040756424
Show more names
T38422Q272628132-((3R,4S,5S,7S)-1-AZAADAMANTAN-4-YLOXY)-5-PHENYL-1,3,4-THIADIAZOLE 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE
Database identifiers
- CAS
1026136-84-4- PubChem CID
- 78425850
- UNII
- 5SJ035Q1BQ
Properties
Computed structural properties
- Topological polar surface area
- 199 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 628
Physicochemical properties
- FDA UNII
- 5 SJ035Q1BQ · 5SJ035Q1BQ
Chemistry & industry
Applications
UsesNelonicline (ABT-126) citrate is an orally active and selective α7 nicotinic receptor agonist with high affinity to α7 nAChRs in human brain (Ki=12.3 nM). Nelonicline citrate is used for the research of shizophrenia and Alzheimer's disease[1][2][3].
Related reactions
0 records
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Compound notes
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