Structure

InChI Key PORMUFZNYQJOEI-UHFFFAOYSA-N
Smile CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.O=C(O)CCC(=O)O
InChI
InChI=1S/C14H21N3O2S.C4H6O4/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;5-3(6)1-2-4(7)8/h4-5,8-9,15-16H,6-7,10H2,1-3H3;1-2H2,(H,5,6)(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H27N3O6S
Molecular Weight 413.5
AlogP 1.32
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 65.2
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

Action Mechanism of Action Reference
AGONIST Serotonin 1b (5-HT1b) receptor agonist FDA

Metabolites

visNetwork

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Migraine with Aura 3 D020325 ClinicalTrials
Migraine without Aura 3 D020326 ClinicalTrials

Related Entries

UNKNOWN
Mixture

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
24.11
Injury, poisoning and procedural complications
20.55
Skin and subcutaneous tissue disorders
10.64
Product issues
10.3
Nervous system disorders
8.05
Vascular disorders
5.3
Gastrointestinal disorders
3.32
Cardiac disorders
3.31
Psychiatric disorders
2.39
Respiratory, thoracic and mediastinal disorders
2.33
Immune system disorders
2.18
Musculoskeletal and connective tissue disorders
2.14

Cross References

Resources Reference
ChEBI 64359
ChEMBL CHEMBL1201150
EPA CompTox DTXSID60145966
FDA SRS J8BDZ68989
Guide to Pharmacology 119
KEGG C07319
PubChem 59772
SureChEMBL SCHEMBL41674
ZINC ZINC00014360