Structure

InChI Key TWYFGYXQSYOKLK-UHFFFAOYSA-N
Smile O=C(O)C(O)C(O)C(=O)O.c1cnc2cc3c(cc2n1)C1CNCC3C1
InChI
InChI=1S/C13H13N3.C4H6O6/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;5-1(3(7)8)2(6)4(9)10/h1-2,4-5,8-9,14H,3,6-7H2;1-2,5-6H,(H,7,8)(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19N3O6
Molecular Weight 361.35
AlogP 1.8
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 37.81
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 16.0

Pharmacology

Action Mechanism of Action Reference
AGONIST Neuronal acetylcholine receptor; alpha4/beta2 agonist DailyMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Smoking Cessation 3 D016540 ClinicalTrials
Tobacco Use Disorder 2 D014029 ClinicalTrials
Alcoholism 2 D000437 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Psychiatric disorders
25.17
Nervous system disorders
15.32
General disorders and administration site conditions
15.27
Gastrointestinal disorders
11.03
Respiratory, thoracic and mediastinal disorders
4.39
Injury, poisoning and procedural complications
3.96
Skin and subcutaneous tissue disorders
3.33
Cardiac disorders
3.29
Vascular disorders
3.25
Musculoskeletal and connective tissue disorders
2.56
Investigations
2.44
Immune system disorders
2.32

Cross References

Resources Reference
ChEMBL CHEMBL2062259
FDA SRS 82269ASB48
PubChem 6918678
SureChEMBL SCHEMBL224851