Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UKNOWN

Structure

InChI Key LHPWFLYRYFEIBN-UHFFFAOYSA-N
Smile COCCCOc1cccc(C[S+]([O-])c2nc3cc4c(cc3[n-]2)OCC4)c1C.[Na+]
InChI
InChI=1S/C21H23N2O4S.Na/c1-14-16(5-3-6-19(14)26-9-4-8-25-2)13-28(24)21-22-17-11-15-7-10-27-20(15)12-18(17)23-21;/h3,5-6,11-12H,4,7-10,13H2,1-2H3;/q-1;+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23N2NaO4S
Molecular Weight 422.48
AlogP 3.53
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 73.44
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Duodenal Ulcer 3 D004381 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL4650347