Structure

InChI Key MAEIEVLCKWDQJH-UHFFFAOYSA-N
Smile CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChI
InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H20N2O5S
Molecular Weight 364.42
AlogP 3.04
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 118.72
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Sodium-(potassium)-chloride cotransporter 2 inhibitor DOI Wikipedia Wikipedia FDA
Primary Target
Kidney-specific Na-K-Cl symporter

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Heart Failure 4 D006333 FDA
Heart Failure 4 D006333 ClinicalTrials
Autistic Disorder 3 D001321 ClinicalTrials
Child Development Disorders, Pervasive 2 D002659 ClinicalTrials
Hypokalemic Periodic Paralysis 2 D020514 ClinicalTrials
Renal Insufficiency, Chronic 2 D051436 ClinicalTrials
Carcinoma, Hepatocellular 1 D006528 ClinicalTrials
Diabetes Mellitus, Type 2 1 D003924 ClinicalTrials
Seizures 1 D012640 ClinicalTrials

Related Entries

Scaffolds

Side Effects from Label

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
10.64
Cardiac disorders
10.41
Renal and urinary disorders
9.05
Gastrointestinal disorders
8.29
Metabolism and nutrition disorders
8.15
Vascular disorders
7.54
Nervous system disorders
6.76
Infections and infestations
5.19
Musculoskeletal and connective tissue disorders
5.14
Respiratory, thoracic and mediastinal disorders
4.97
Investigations
4.8
Skin and subcutaneous tissue disorders
4.75
Injury, poisoning and procedural complications
3.69
Psychiatric disorders
3.46
Immune system disorders
2.12

Cross References

Resources Reference
CAS NUMBER 28395-03-1
ChEBI 3213
ChEMBL CHEMBL1072
DrugBank DB00887
DrugCentral 427
EPA CompTox DTXSID5022699
FDA SRS 0Y2S3XUQ5H
Human Metabolome Database HMDB0015024
Guide to Pharmacology 4837
KEGG D00247
PharmGKB PA448682
PubChem 2471
SureChEMBL SCHEMBL27525
ZINC ZINC000003813061