Structure

InChI Key PWVXXGRKLHYWKM-LJQANCHMSA-N
Smile CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12
InChI
InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H26N2O2S
Molecular Weight 382.53
AlogP 3.82
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 53.17
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Primary Target
5-HT1B receptor
5-HT1D receptor
5-HT1F receptor

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Migraine Disorders 4 D008881 ClinicalTrials
Migraine without Aura 3 D020326 ClinicalTrials
Migraine with Aura 3 D020325 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 143322-58-1
ChEBI 50922
ChEMBL CHEMBL1510
DrugBank DB00216
DrugCentral 995
EPA CompTox DTXSID9046861
FDA SRS 22QOO9B8KI
Human Metabolome Database HMDB0014361
Guide to Pharmacology 40
PharmGKB PA134687947
PubChem 77993
SureChEMBL SCHEMBL26719
ZINC ZINC000003823475